Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/schnet_feat_single_feats_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_single_feats_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 5,
 'device': device(type='cuda', index=1),
 'dropout': 0.30000000000000004,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': False,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_single/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1800,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1800,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_single_feats_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_single/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_single/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1800, bias=False)
        (W_h): Linear(in_features=1800, out_features=1800, bias=False)
        (W_o): Linear(in_features=1933, out_features=1800, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2100, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 10,769,401
Moving model to cuda
Epoch 0
Validation prc-auc = 0.123580
Epoch 1
Validation prc-auc = 0.268302
Epoch 2
Validation prc-auc = 0.242708
Epoch 3
Validation prc-auc = 0.220383
Epoch 4
Loss = 2.0644e+00, PNorm = 76.7078, GNorm = 21.8415, lr_0 = 6.5000e-04
Validation prc-auc = 0.367735
Epoch 5
Validation prc-auc = 0.413826
Epoch 6
Validation prc-auc = 0.333767
Epoch 7
Validation prc-auc = 0.367814
Epoch 8
Validation prc-auc = 0.409840
Epoch 9
Loss = 2.4412e+00, PNorm = 76.9164, GNorm = 47.8990, lr_0 = 9.9743e-04
Validation prc-auc = 0.250048
Epoch 10
Validation prc-auc = 0.286993
Epoch 11
Validation prc-auc = 0.386169
Epoch 12
Validation prc-auc = 0.329103
Epoch 13
Validation prc-auc = 0.259933
Epoch 14
Loss = 1.4957e+00, PNorm = 77.1122, GNorm = 25.4469, lr_0 = 9.8890e-04
Validation prc-auc = 0.258553
Epoch 15
Validation prc-auc = 0.250313
Epoch 16
Validation prc-auc = 0.112053
Epoch 17
Validation prc-auc = 0.140287
Epoch 18
Validation prc-auc = 0.330875
Epoch 19
Loss = 1.4094e+00, PNorm = 77.2367, GNorm = 44.0241, lr_0 = 9.8045e-04
Validation prc-auc = 0.325250
Epoch 20
Validation prc-auc = 0.298331
Epoch 21
Validation prc-auc = 0.346681
Epoch 22
Validation prc-auc = 0.370512
Epoch 23
Validation prc-auc = 0.316853
Epoch 24
Loss = 1.1628e+00, PNorm = 77.3182, GNorm = 35.4543, lr_0 = 9.7207e-04
Validation prc-auc = 0.141035
Epoch 25
Validation prc-auc = 0.121138
Epoch 26
Validation prc-auc = 0.101680
Epoch 27
Validation prc-auc = 0.099424
Epoch 28
Validation prc-auc = 0.138137
Epoch 29
Loss = 1.0908e+00, PNorm = 77.3980, GNorm = 42.7524, lr_0 = 9.6376e-04
Validation prc-auc = 0.178911
Epoch 30
Validation prc-auc = 0.149634
Epoch 31
Validation prc-auc = 0.153953
Epoch 32
Validation prc-auc = 0.158146
Epoch 33
Validation prc-auc = 0.167234
Epoch 34
Loss = 6.5883e-01, PNorm = 77.4691, GNorm = 22.5185, lr_0 = 9.5552e-04
Validation prc-auc = 0.155687
Epoch 35
Validation prc-auc = 0.156109
Epoch 36
Validation prc-auc = 0.170708
Epoch 37
Validation prc-auc = 0.170716
Epoch 38
Validation prc-auc = 0.156655
Epoch 39
Loss = 8.3305e-01, PNorm = 77.5622, GNorm = 18.1532, lr_0 = 9.4735e-04
Validation prc-auc = 0.106123
Epoch 40
Validation prc-auc = 0.235630
Epoch 41
Validation prc-auc = 0.273368
Epoch 42
Validation prc-auc = 0.279323
Epoch 43
Validation prc-auc = 0.198872
Epoch 44
Loss = 6.3541e-01, PNorm = 77.6744, GNorm = 16.5577, lr_0 = 9.3925e-04
Validation prc-auc = 0.213303
Epoch 45
Validation prc-auc = 0.142809
Epoch 46
Validation prc-auc = 0.114756
Epoch 47
Validation prc-auc = 0.126863
Epoch 48
Validation prc-auc = 0.179235
Epoch 49
Loss = 5.5761e-01, PNorm = 77.8107, GNorm = 10.3141, lr_0 = 9.3122e-04
Validation prc-auc = 0.211660
Epoch 50
Validation prc-auc = 0.169490
Epoch 51
Validation prc-auc = 0.224793
Epoch 52
Validation prc-auc = 0.233858
Epoch 53
Validation prc-auc = 0.209784
Epoch 54
Loss = 5.2035e-01, PNorm = 77.9534, GNorm = 15.4130, lr_0 = 9.2326e-04
Validation prc-auc = 0.152197
Epoch 55
Validation prc-auc = 0.165860
Epoch 56
Validation prc-auc = 0.147942
Epoch 57
Validation prc-auc = 0.129386
Epoch 58
Validation prc-auc = 0.155416
Epoch 59
Loss = 4.8194e-01, PNorm = 78.0849, GNorm = 11.5253, lr_0 = 9.1537e-04
Validation prc-auc = 0.207543
Epoch 60
Validation prc-auc = 0.236101
Epoch 61
Validation prc-auc = 0.217016
Epoch 62
Validation prc-auc = 0.214759
Epoch 63
Validation prc-auc = 0.238903
Epoch 64
Loss = 8.1569e-01, PNorm = 78.2435, GNorm = 36.4246, lr_0 = 9.0754e-04
Validation prc-auc = 0.246716
Epoch 65
Validation prc-auc = 0.141391
Epoch 66
Validation prc-auc = 0.122894
Epoch 67
Validation prc-auc = 0.139124
Epoch 68
Validation prc-auc = 0.173269
Epoch 69
Loss = 4.0789e-01, PNorm = 78.4042, GNorm = 11.7229, lr_0 = 8.9978e-04
Validation prc-auc = 0.210559
Epoch 70
Validation prc-auc = 0.163896
Epoch 71
Validation prc-auc = 0.172518
Epoch 72
Validation prc-auc = 0.134545
Epoch 73
Validation prc-auc = 0.139240
Epoch 74
Loss = 2.2679e-01, PNorm = 78.5850, GNorm = 7.4094, lr_0 = 8.9209e-04
Validation prc-auc = 0.230063
Epoch 75
Validation prc-auc = 0.282981
Epoch 76
Validation prc-auc = 0.284470
Epoch 77
Validation prc-auc = 0.276441
Epoch 78
Validation prc-auc = 0.273668
Epoch 79
Loss = 4.0634e-01, PNorm = 78.7750, GNorm = 8.2160, lr_0 = 8.8447e-04
Validation prc-auc = 0.225024
Epoch 80
Validation prc-auc = 0.143224
Epoch 81
Validation prc-auc = 0.127413
Epoch 82
Validation prc-auc = 0.184545
Epoch 83
Validation prc-auc = 0.210349
Epoch 84
Loss = 4.5899e-01, PNorm = 79.0153, GNorm = 19.2956, lr_0 = 8.7691e-04
Validation prc-auc = 0.220516
Epoch 85
Validation prc-auc = 0.218714
Epoch 86
Validation prc-auc = 0.208394
Epoch 87
Validation prc-auc = 0.286356
Epoch 88
Validation prc-auc = 0.293322
Epoch 89
Loss = 3.3256e-01, PNorm = 79.2417, GNorm = 6.0123, lr_0 = 8.6941e-04
Validation prc-auc = 0.216931
Epoch 90
Validation prc-auc = 0.205309
Epoch 91
Validation prc-auc = 0.197996
Epoch 92
Validation prc-auc = 0.185158
Epoch 93
Validation prc-auc = 0.180418
Epoch 94
Loss = 2.7487e-01, PNorm = 79.4658, GNorm = 6.6412, lr_0 = 8.6198e-04
Validation prc-auc = 0.136985
Epoch 95
Validation prc-auc = 0.132309
Epoch 96
Validation prc-auc = 0.124052
Epoch 97
Validation prc-auc = 0.128835
Epoch 98
Validation prc-auc = 0.143305
Epoch 99
Loss = 2.3404e-01, PNorm = 79.6992, GNorm = 2.9073, lr_0 = 8.5461e-04
Validation prc-auc = 0.146736
Epoch 100
Validation prc-auc = 0.158935
Epoch 101
Validation prc-auc = 0.204009
Epoch 102
Validation prc-auc = 0.197814
Epoch 103
Validation prc-auc = 0.181110
Epoch 104
Loss = 2.8404e-01, PNorm = 79.9279, GNorm = 6.4730, lr_0 = 8.4730e-04
Validation prc-auc = 0.133628
Epoch 105
Validation prc-auc = 0.118537
Epoch 106
Validation prc-auc = 0.128338
Epoch 107
Validation prc-auc = 0.151196
Epoch 108
Validation prc-auc = 0.178637
Epoch 109
Loss = 1.7051e-01, PNorm = 80.1859, GNorm = 3.3501, lr_0 = 8.4006e-04
Validation prc-auc = 0.204589
Epoch 110
Validation prc-auc = 0.225528
Epoch 111
Validation prc-auc = 0.224041
Epoch 112
Validation prc-auc = 0.225382
Epoch 113
Validation prc-auc = 0.227750
Epoch 114
Loss = 2.4998e-01, PNorm = 80.4312, GNorm = 6.8155, lr_0 = 8.3288e-04
Validation prc-auc = 0.237431
Epoch 115
Validation prc-auc = 0.198646
Epoch 116
Validation prc-auc = 0.188018
Epoch 117
Validation prc-auc = 0.146853
Epoch 118
Validation prc-auc = 0.133859
Epoch 119
Loss = 1.5847e-01, PNorm = 80.6709, GNorm = 4.6437, lr_0 = 8.2576e-04
Validation prc-auc = 0.135719
Epoch 120
Validation prc-auc = 0.162920
Epoch 121
Validation prc-auc = 0.186664
Epoch 122
Validation prc-auc = 0.160236
Epoch 123
Validation prc-auc = 0.230801
Epoch 124
Loss = 1.2414e-01, PNorm = 80.8717, GNorm = 6.4591, lr_0 = 8.1870e-04
Validation prc-auc = 0.234895
Epoch 125
Validation prc-auc = 0.158451
Epoch 126
Validation prc-auc = 0.124854
Epoch 127
Validation prc-auc = 0.125651
Epoch 128
Validation prc-auc = 0.138343
Epoch 129
Loss = 1.6308e-01, PNorm = 81.1101, GNorm = 3.1130, lr_0 = 8.1170e-04
Validation prc-auc = 0.180114
Epoch 130
Validation prc-auc = 0.215862
Epoch 131
Validation prc-auc = 0.214751
Epoch 132
Validation prc-auc = 0.208512
Epoch 133
Validation prc-auc = 0.187737
Epoch 134
Loss = 1.4024e-01, PNorm = 81.3700, GNorm = 7.4225, lr_0 = 8.0476e-04
Validation prc-auc = 0.165741
Epoch 135
Validation prc-auc = 0.164163
Epoch 136
Validation prc-auc = 0.177897
Epoch 137
Validation prc-auc = 0.210614
Epoch 138
Validation prc-auc = 0.162481
Epoch 139
Loss = 8.2294e-02, PNorm = 81.6053, GNorm = 4.2940, lr_0 = 7.9788e-04
Validation prc-auc = 0.154324
Epoch 140
Validation prc-auc = 0.144417
Epoch 141
Validation prc-auc = 0.136305
Epoch 142
Validation prc-auc = 0.128803
Epoch 143
Validation prc-auc = 0.155586
Epoch 144
Loss = 1.4530e-01, PNorm = 81.8317, GNorm = 7.0974, lr_0 = 7.9106e-04
Validation prc-auc = 0.152866
Epoch 145
Validation prc-auc = 0.135191
Epoch 146
Validation prc-auc = 0.144619
Epoch 147
Validation prc-auc = 0.162552
Epoch 148
Validation prc-auc = 0.188349
Epoch 149
Loss = 1.4766e-01, PNorm = 82.0508, GNorm = 7.0838, lr_0 = 7.8430e-04
Validation prc-auc = 0.212030
Epoch 150
Validation prc-auc = 0.206208
Epoch 151
Validation prc-auc = 0.190994
Epoch 152
Validation prc-auc = 0.171418
Epoch 153
Validation prc-auc = 0.156985
Epoch 154
Loss = 2.1878e-01, PNorm = 82.2746, GNorm = 7.5480, lr_0 = 7.7759e-04
Validation prc-auc = 0.153445
Epoch 155
Validation prc-auc = 0.139829
Epoch 156
Validation prc-auc = 0.126552
Epoch 157
Validation prc-auc = 0.116599
Epoch 158
Validation prc-auc = 0.139989
Epoch 159
Loss = 1.6435e-01, PNorm = 82.4793, GNorm = 7.1946, lr_0 = 7.7095e-04
Validation prc-auc = 0.164798
Epoch 160
Validation prc-auc = 0.168672
Epoch 161
Validation prc-auc = 0.172944
Epoch 162
Validation prc-auc = 0.183419
Epoch 163
Validation prc-auc = 0.198791
Epoch 164
Loss = 1.9814e-01, PNorm = 82.6662, GNorm = 7.9548, lr_0 = 7.6436e-04
Validation prc-auc = 0.200820
Epoch 165
Validation prc-auc = 0.196322
Epoch 166
Validation prc-auc = 0.185197
Epoch 167
Validation prc-auc = 0.175029
Epoch 168
Validation prc-auc = 0.215039
Epoch 169
Loss = 8.1009e-02, PNorm = 82.8471, GNorm = 2.7501, lr_0 = 7.5782e-04
Validation prc-auc = 0.243295
Epoch 170
Validation prc-auc = 0.263770
Epoch 171
Validation prc-auc = 0.226973
Epoch 172
Validation prc-auc = 0.205463
Epoch 173
Validation prc-auc = 0.195204
Epoch 174
Loss = 1.9072e-01, PNorm = 83.0054, GNorm = 3.8500, lr_0 = 7.5134e-04
Validation prc-auc = 0.190661
Epoch 175
Validation prc-auc = 0.188624
Epoch 176
Validation prc-auc = 0.199930
Epoch 177
Validation prc-auc = 0.173591
Epoch 178
Validation prc-auc = 0.156002
Epoch 179
Loss = 2.1814e-01, PNorm = 83.1672, GNorm = 10.8370, lr_0 = 7.4492e-04
Validation prc-auc = 0.163116
Epoch 180
Validation prc-auc = 0.169744
Epoch 181
Validation prc-auc = 0.189645
Epoch 182
Validation prc-auc = 0.180228
Epoch 183
Validation prc-auc = 0.170092
Epoch 184
Loss = 8.5821e-02, PNorm = 83.3417, GNorm = 2.2695, lr_0 = 7.3855e-04
Validation prc-auc = 0.169750
Epoch 185
Validation prc-auc = 0.202662
Epoch 186
Validation prc-auc = 0.194320
Epoch 187
Validation prc-auc = 0.191119
Epoch 188
Validation prc-auc = 0.177553
Epoch 189
Loss = 4.9045e-02, PNorm = 83.5124, GNorm = 2.0044, lr_0 = 7.3224e-04
Validation prc-auc = 0.179768
Epoch 190
Validation prc-auc = 0.180741
Epoch 191
Validation prc-auc = 0.186742
Epoch 192
Validation prc-auc = 0.184336
Epoch 193
Validation prc-auc = 0.167794
Epoch 194
Loss = 8.8813e-02, PNorm = 83.6788, GNorm = 2.6212, lr_0 = 7.2598e-04
Validation prc-auc = 0.164122
Epoch 195
Validation prc-auc = 0.183476
Epoch 196
Validation prc-auc = 0.197248
Epoch 197
Validation prc-auc = 0.213246
Epoch 198
Validation prc-auc = 0.204109
Epoch 199
Loss = 1.5931e-01, PNorm = 83.8514, GNorm = 8.6014, lr_0 = 7.1977e-04
Validation prc-auc = 0.173091
Epoch 200
Validation prc-auc = 0.165445
Epoch 201
Validation prc-auc = 0.158599
Epoch 202
Validation prc-auc = 0.159946
Epoch 203
Validation prc-auc = 0.162467
Epoch 204
Loss = 8.0505e-02, PNorm = 83.9969, GNorm = 7.8186, lr_0 = 7.1362e-04
Validation prc-auc = 0.161351
Epoch 205
Validation prc-auc = 0.155500
Epoch 206
Validation prc-auc = 0.163746
Epoch 207
Validation prc-auc = 0.173693
Epoch 208
Validation prc-auc = 0.176182
Epoch 209
Loss = 5.1468e-02, PNorm = 84.1305, GNorm = 1.4584, lr_0 = 7.0752e-04
Validation prc-auc = 0.169246
Epoch 210
Validation prc-auc = 0.169202
Epoch 211
Validation prc-auc = 0.160851
Epoch 212
Validation prc-auc = 0.141844
Epoch 213
Validation prc-auc = 0.137670
Epoch 214
Loss = 9.1315e-02, PNorm = 84.2812, GNorm = 2.7763, lr_0 = 7.0147e-04
Validation prc-auc = 0.159105
Epoch 215
Validation prc-auc = 0.165109
Epoch 216
Validation prc-auc = 0.167841
Epoch 217
Validation prc-auc = 0.174622
Epoch 218
Validation prc-auc = 0.181219
Epoch 219
Loss = 6.2130e-02, PNorm = 84.4435, GNorm = 5.9986, lr_0 = 6.9548e-04
Validation prc-auc = 0.202978
Epoch 220
Validation prc-auc = 0.183793
Epoch 221
Validation prc-auc = 0.169164
Epoch 222
Validation prc-auc = 0.159321
Epoch 223
Validation prc-auc = 0.151655
Epoch 224
Loss = 5.8693e-02, PNorm = 84.5793, GNorm = 0.9101, lr_0 = 6.8953e-04
Validation prc-auc = 0.154402
Epoch 225
Validation prc-auc = 0.161924
Epoch 226
Validation prc-auc = 0.171441
Epoch 227
Validation prc-auc = 0.232016
Epoch 228
Validation prc-auc = 0.240416
Epoch 229
Loss = 7.1079e-02, PNorm = 84.6916, GNorm = 7.1814, lr_0 = 6.8364e-04
Validation prc-auc = 0.240354
Epoch 230
Validation prc-auc = 0.195511
Epoch 231
Validation prc-auc = 0.213727
Epoch 232
Validation prc-auc = 0.212794
Epoch 233
Validation prc-auc = 0.211965
Epoch 234
Loss = 6.1532e-02, PNorm = 84.7853, GNorm = 1.5415, lr_0 = 6.7779e-04
Validation prc-auc = 0.202312
Epoch 235
Validation prc-auc = 0.189777
Epoch 236
Validation prc-auc = 0.191794
Epoch 237
Validation prc-auc = 0.183557
Epoch 238
Validation prc-auc = 0.170467
Epoch 239
Loss = 7.1063e-02, PNorm = 84.9301, GNorm = 5.8670, lr_0 = 6.7200e-04
Validation prc-auc = 0.176757
Epoch 240
Validation prc-auc = 0.172489
Epoch 241
Validation prc-auc = 0.174694
Epoch 242
Validation prc-auc = 0.178748
Epoch 243
Validation prc-auc = 0.181333
Epoch 244
Loss = 1.2225e-01, PNorm = 85.0923, GNorm = 5.9086, lr_0 = 6.6625e-04
Validation prc-auc = 0.179047
Epoch 245
Validation prc-auc = 0.187315
Epoch 246
Validation prc-auc = 0.202482
Epoch 247
Validation prc-auc = 0.177562
Epoch 248
Validation prc-auc = 0.169709
Epoch 249
Loss = 4.1239e-02, PNorm = 85.2309, GNorm = 3.2394, lr_0 = 6.6056e-04
Validation prc-auc = 0.192369
Epoch 250
Validation prc-auc = 0.196685
Epoch 251
Validation prc-auc = 0.189733
Epoch 252
Validation prc-auc = 0.196056
Epoch 253
Validation prc-auc = 0.248231
Epoch 254
Loss = 1.9076e-02, PNorm = 85.3717, GNorm = 1.9005, lr_0 = 6.5491e-04
Validation prc-auc = 0.249125
Epoch 255
Validation prc-auc = 0.183755
Epoch 256
Validation prc-auc = 0.194203
Epoch 257
Validation prc-auc = 0.187754
Epoch 258
Validation prc-auc = 0.170855
Epoch 259
Loss = 2.2060e-02, PNorm = 85.5114, GNorm = 1.1364, lr_0 = 6.4931e-04
Validation prc-auc = 0.164796
Epoch 260
Validation prc-auc = 0.168678
Epoch 261
Validation prc-auc = 0.179102
Epoch 262
Validation prc-auc = 0.202130
Epoch 263
Validation prc-auc = 0.218768
Epoch 264
Loss = 4.4744e-02, PNorm = 85.6417, GNorm = 3.4600, lr_0 = 6.4376e-04
Validation prc-auc = 0.244393
Epoch 265
Validation prc-auc = 0.216802
Epoch 266
Validation prc-auc = 0.198410
Epoch 267
Validation prc-auc = 0.172313
Epoch 268
Validation prc-auc = 0.162394
Epoch 269
Loss = 4.3666e-02, PNorm = 85.7707, GNorm = 1.4854, lr_0 = 6.3826e-04
Validation prc-auc = 0.157957
Epoch 270
Validation prc-auc = 0.164175
Epoch 271
Validation prc-auc = 0.177694
Epoch 272
Validation prc-auc = 0.189865
Epoch 273
Validation prc-auc = 0.199423
Epoch 274
Loss = 1.6918e-01, PNorm = 85.8918, GNorm = 1.1161, lr_0 = 6.3280e-04
Validation prc-auc = 0.204108
Epoch 275
Validation prc-auc = 0.188967
Epoch 276
Validation prc-auc = 0.174977
Epoch 277
Validation prc-auc = 0.164974
Epoch 278
Validation prc-auc = 0.178380
Epoch 279
Loss = 9.9984e-02, PNorm = 86.0312, GNorm = 3.3980, lr_0 = 6.2739e-04
Validation prc-auc = 0.193519
Epoch 280
Validation prc-auc = 0.204018
Epoch 281
Validation prc-auc = 0.205088
Epoch 282
Validation prc-auc = 0.203884
Epoch 283
Validation prc-auc = 0.203339
Epoch 284
Loss = 2.0778e-02, PNorm = 86.1572, GNorm = 1.6594, lr_0 = 6.2203e-04
Validation prc-auc = 0.202568
Epoch 285
Validation prc-auc = 0.199563
Epoch 286
Validation prc-auc = 0.198131
Epoch 287
Validation prc-auc = 0.182569
Epoch 288
Validation prc-auc = 0.202112
Epoch 289
Loss = 2.9850e-02, PNorm = 86.2871, GNorm = 2.7102, lr_0 = 6.1671e-04
Validation prc-auc = 0.206668
Epoch 290
Validation prc-auc = 0.204846
Epoch 291
Validation prc-auc = 0.190784
Epoch 292
Validation prc-auc = 0.176743
Epoch 293
Validation prc-auc = 0.204441
Epoch 294
Loss = 1.6637e-02, PNorm = 86.4056, GNorm = 1.3798, lr_0 = 6.1144e-04
Validation prc-auc = 0.217902
Epoch 295
Validation prc-auc = 0.210694
Epoch 296
Validation prc-auc = 0.204483
Epoch 297
Validation prc-auc = 0.202252
Epoch 298
Validation prc-auc = 0.196121
Epoch 299
Loss = 5.0066e-02, PNorm = 86.5109, GNorm = 3.4878, lr_0 = 6.0621e-04
Validation prc-auc = 0.208723
Model 0 best validation prc-auc = 0.413826 on epoch 5
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.458147
Ensemble test prc-auc = 0.458147
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1800, bias=False)
        (W_h): Linear(in_features=1800, out_features=1800, bias=False)
        (W_o): Linear(in_features=1933, out_features=1800, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2100, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 10,769,401
Moving model to cuda
Epoch 0
Validation prc-auc = 0.273198
Epoch 1
Validation prc-auc = 0.428442
Epoch 2
Validation prc-auc = 0.390937
Epoch 3
Validation prc-auc = 0.325164
Epoch 4
Loss = 1.8755e+00, PNorm = 76.7106, GNorm = 27.7959, lr_0 = 6.5000e-04
Validation prc-auc = 0.389917
Epoch 5
Validation prc-auc = 0.405449
Epoch 6
Validation prc-auc = 0.437995
Epoch 7
Validation prc-auc = 0.441588
Epoch 8
Validation prc-auc = 0.415779
Epoch 9
Loss = 1.6599e+00, PNorm = 76.9246, GNorm = 53.2698, lr_0 = 9.9743e-04
Validation prc-auc = 0.306077
Epoch 10
Validation prc-auc = 0.331017
Epoch 11
Validation prc-auc = 0.228119
Epoch 12
Validation prc-auc = 0.160934
Epoch 13
Validation prc-auc = 0.219129
Epoch 14
Loss = 1.5093e+00, PNorm = 77.1234, GNorm = 23.3904, lr_0 = 9.8890e-04
Validation prc-auc = 0.102529
Epoch 15
Validation prc-auc = 0.098971
Epoch 16
Validation prc-auc = 0.198665
Epoch 17
Validation prc-auc = 0.165431
Epoch 18
Validation prc-auc = 0.126229
Epoch 19
Loss = 1.4759e+00, PNorm = 77.2568, GNorm = 24.4604, lr_0 = 9.8045e-04
Validation prc-auc = 0.195877
Epoch 20
Validation prc-auc = 0.172461
Epoch 21
Validation prc-auc = 0.208237
Epoch 22
Validation prc-auc = 0.205750
Epoch 23
Validation prc-auc = 0.166666
Epoch 24
Loss = 1.0367e+00, PNorm = 77.3616, GNorm = 20.9795, lr_0 = 9.7207e-04
Validation prc-auc = 0.213832
Epoch 25
Validation prc-auc = 0.256689
Epoch 26
Validation prc-auc = 0.217938
Epoch 27
Validation prc-auc = 0.160050
Epoch 28
Validation prc-auc = 0.110160
Epoch 29
Loss = 1.0748e+00, PNorm = 77.4671, GNorm = 17.9827, lr_0 = 9.6376e-04
Validation prc-auc = 0.099563
Epoch 30
Validation prc-auc = 0.107627
Epoch 31
Validation prc-auc = 0.214632
Epoch 32
Validation prc-auc = 0.285164
Epoch 33
Validation prc-auc = 0.167210
Epoch 34
Loss = 1.0770e+00, PNorm = 77.5919, GNorm = 34.3789, lr_0 = 9.5552e-04
Validation prc-auc = 0.264792
Epoch 35
Validation prc-auc = 0.325045
Epoch 36
Validation prc-auc = 0.330114
Epoch 37
Validation prc-auc = 0.251483
Epoch 38
Validation prc-auc = 0.256007
Epoch 39
Loss = 1.0328e+00, PNorm = 77.7300, GNorm = 30.3493, lr_0 = 9.4735e-04
Validation prc-auc = 0.236437
Epoch 40
Validation prc-auc = 0.192578
Epoch 41
Validation prc-auc = 0.155997
Epoch 42
Validation prc-auc = 0.185072
Epoch 43
Validation prc-auc = 0.235280
Epoch 44
Loss = 9.4522e-01, PNorm = 77.8573, GNorm = 23.1440, lr_0 = 9.3925e-04
Validation prc-auc = 0.263602
Epoch 45
Validation prc-auc = 0.217371
Epoch 46
Validation prc-auc = 0.306989
Epoch 47
Validation prc-auc = 0.348426
Epoch 48
Validation prc-auc = 0.296652
Epoch 49
Loss = 8.2018e-01, PNorm = 77.9821, GNorm = 17.5819, lr_0 = 9.3122e-04
Validation prc-auc = 0.220598
Epoch 50
Validation prc-auc = 0.171880
Epoch 51
Validation prc-auc = 0.211509
Epoch 52
Validation prc-auc = 0.169345
Epoch 53
Validation prc-auc = 0.137872
Epoch 54
Loss = 8.9673e-01, PNorm = 78.1350, GNorm = 21.5736, lr_0 = 9.2326e-04
Validation prc-auc = 0.142586
Epoch 55
Validation prc-auc = 0.130716
Epoch 56
Validation prc-auc = 0.115858
Epoch 57
Validation prc-auc = 0.162705
Epoch 58
Validation prc-auc = 0.232357
Epoch 59
Loss = 4.0869e-01, PNorm = 78.2758, GNorm = 9.1326, lr_0 = 9.1537e-04
Validation prc-auc = 0.245587
Epoch 60
Validation prc-auc = 0.192280
Epoch 61
Validation prc-auc = 0.166539
Epoch 62
Validation prc-auc = 0.206320
Epoch 63
Validation prc-auc = 0.210299
Epoch 64
Loss = 2.7291e-01, PNorm = 78.4400, GNorm = 9.3932, lr_0 = 9.0754e-04
Validation prc-auc = 0.164330
Epoch 65
Validation prc-auc = 0.160167
Epoch 66
Validation prc-auc = 0.154641
Epoch 67
Validation prc-auc = 0.139857
Epoch 68
Validation prc-auc = 0.162693
Epoch 69
Loss = 4.7376e-01, PNorm = 78.6190, GNorm = 12.0355, lr_0 = 8.9978e-04
Validation prc-auc = 0.194168
Epoch 70
Validation prc-auc = 0.202331
Epoch 71
Validation prc-auc = 0.182883
Epoch 72
Validation prc-auc = 0.122450
Epoch 73
Validation prc-auc = 0.112259
Epoch 74
Loss = 3.7459e-01, PNorm = 78.8559, GNorm = 9.4900, lr_0 = 8.9209e-04
Validation prc-auc = 0.111648
Epoch 75
Validation prc-auc = 0.105054
Epoch 76
Validation prc-auc = 0.131208
Epoch 77
Validation prc-auc = 0.178054
Epoch 78
Validation prc-auc = 0.193020
Epoch 79
Loss = 3.2392e-01, PNorm = 79.1488, GNorm = 9.3454, lr_0 = 8.8447e-04
Validation prc-auc = 0.163408
Epoch 80
Validation prc-auc = 0.134000
Epoch 81
Validation prc-auc = 0.116220
Epoch 82
Validation prc-auc = 0.113249
Epoch 83
Validation prc-auc = 0.147752
Epoch 84
Loss = 4.0755e-01, PNorm = 79.4265, GNorm = 16.3016, lr_0 = 8.7691e-04
Validation prc-auc = 0.177414
Epoch 85
Validation prc-auc = 0.185191
Epoch 86
Validation prc-auc = 0.215434
Epoch 87
Validation prc-auc = 0.168402
Epoch 88
Validation prc-auc = 0.113727
Epoch 89
Loss = 4.8989e-01, PNorm = 79.6715, GNorm = 9.3512, lr_0 = 8.6941e-04
Validation prc-auc = 0.100095
Epoch 90
Validation prc-auc = 0.100081
Epoch 91
Validation prc-auc = 0.107352
Epoch 92
Validation prc-auc = 0.110938
Epoch 93
Validation prc-auc = 0.116904
Epoch 94
Loss = 1.2498e-01, PNorm = 79.9513, GNorm = 3.7439, lr_0 = 8.6198e-04
Validation prc-auc = 0.130793
Epoch 95
Validation prc-auc = 0.153361
Epoch 96
Validation prc-auc = 0.193532
Epoch 97
Validation prc-auc = 0.173619
Epoch 98
Validation prc-auc = 0.137828
Epoch 99
Loss = 1.8890e-01, PNorm = 80.1657, GNorm = 11.1496, lr_0 = 8.5461e-04
Validation prc-auc = 0.145296
Epoch 100
Validation prc-auc = 0.160597
Epoch 101
Validation prc-auc = 0.181869
Epoch 102
Validation prc-auc = 0.205143
Epoch 103
Validation prc-auc = 0.224717
Epoch 104
Loss = 1.8250e-01, PNorm = 80.3870, GNorm = 8.3544, lr_0 = 8.4730e-04
Validation prc-auc = 0.222977
Epoch 105
Validation prc-auc = 0.190481
Epoch 106
Validation prc-auc = 0.176252
Epoch 107
Validation prc-auc = 0.187486
Epoch 108
Validation prc-auc = 0.181192
Epoch 109
Loss = 1.7560e-01, PNorm = 80.5953, GNorm = 7.1881, lr_0 = 8.4006e-04
Validation prc-auc = 0.203130
Epoch 110
Validation prc-auc = 0.182233
Epoch 111
Validation prc-auc = 0.174430
Epoch 112
Validation prc-auc = 0.144613
Epoch 113
Validation prc-auc = 0.118497
Epoch 114
Loss = 9.1870e-02, PNorm = 80.8368, GNorm = 4.4486, lr_0 = 8.3288e-04
Validation prc-auc = 0.106524
Epoch 115
Validation prc-auc = 0.111772
Epoch 116
Validation prc-auc = 0.129503
Epoch 117
Validation prc-auc = 0.151436
Epoch 118
Validation prc-auc = 0.161255
Epoch 119
Loss = 2.5033e-01, PNorm = 81.0639, GNorm = 7.6636, lr_0 = 8.2576e-04
Validation prc-auc = 0.157163
Epoch 120
Validation prc-auc = 0.137685
Epoch 121
Validation prc-auc = 0.132802
Epoch 122
Validation prc-auc = 0.129505
Epoch 123
Validation prc-auc = 0.126135
Epoch 124
Loss = 2.2060e-01, PNorm = 81.2806, GNorm = 7.3642, lr_0 = 8.1870e-04
Validation prc-auc = 0.130521
Epoch 125
Validation prc-auc = 0.143251
Epoch 126
Validation prc-auc = 0.148891
Epoch 127
Validation prc-auc = 0.155601
Epoch 128
Validation prc-auc = 0.155550
Epoch 129
Loss = 7.3605e-02, PNorm = 81.4856, GNorm = 3.7387, lr_0 = 8.1170e-04
Validation prc-auc = 0.148559
Epoch 130
Validation prc-auc = 0.141407
Epoch 131
Validation prc-auc = 0.133109
Epoch 132
Validation prc-auc = 0.152330
Epoch 133
Validation prc-auc = 0.182528
Epoch 134
Loss = 1.8446e-01, PNorm = 81.7012, GNorm = 6.7176, lr_0 = 8.0476e-04
Validation prc-auc = 0.213339
Epoch 135
Validation prc-auc = 0.215170
Epoch 136
Validation prc-auc = 0.220209
Epoch 137
Validation prc-auc = 0.229659
Epoch 138
Validation prc-auc = 0.287658
Epoch 139
Loss = 3.1991e-02, PNorm = 81.9014, GNorm = 1.0017, lr_0 = 7.9788e-04
Validation prc-auc = 0.287595
Epoch 140
Validation prc-auc = 0.304557
Epoch 141
Validation prc-auc = 0.334774
Epoch 142
Validation prc-auc = 0.274764
Epoch 143
Validation prc-auc = 0.246313
Epoch 144
Loss = 1.8101e-01, PNorm = 82.0786, GNorm = 6.6064, lr_0 = 7.9106e-04
Validation prc-auc = 0.208609
Epoch 145
Validation prc-auc = 0.173628
Epoch 146
Validation prc-auc = 0.152382
Epoch 147
Validation prc-auc = 0.145035
Epoch 148
Validation prc-auc = 0.140029
Epoch 149
Loss = 2.4032e-01, PNorm = 82.2535, GNorm = 7.5263, lr_0 = 7.8430e-04
Validation prc-auc = 0.145990
Epoch 150
Validation prc-auc = 0.159940
Epoch 151
Validation prc-auc = 0.159759
Epoch 152
Validation prc-auc = 0.159134
Epoch 153
Validation prc-auc = 0.164829
Epoch 154
Loss = 4.8131e-02, PNorm = 82.4373, GNorm = 1.9015, lr_0 = 7.7759e-04
Validation prc-auc = 0.180030
Epoch 155
Validation prc-auc = 0.270601
Epoch 156
Validation prc-auc = 0.301300
Epoch 157
Validation prc-auc = 0.317986
Epoch 158
Validation prc-auc = 0.319509
Epoch 159
Loss = 1.1469e-01, PNorm = 82.5947, GNorm = 2.9608, lr_0 = 7.7095e-04
Validation prc-auc = 0.185808
Epoch 160
Validation prc-auc = 0.180793
Epoch 161
Validation prc-auc = 0.196741
Epoch 162
Validation prc-auc = 0.175752
Epoch 163
Validation prc-auc = 0.173520
Epoch 164
Loss = 1.8551e-01, PNorm = 82.7635, GNorm = 6.1138, lr_0 = 7.6436e-04
Validation prc-auc = 0.165094
Epoch 165
Validation prc-auc = 0.163496
Epoch 166
Validation prc-auc = 0.181573
Epoch 167
Validation prc-auc = 0.221927
Epoch 168
Validation prc-auc = 0.313537
Epoch 169
Loss = 7.9695e-02, PNorm = 82.9352, GNorm = 0.6141, lr_0 = 7.5782e-04
Validation prc-auc = 0.362105
Epoch 170
Validation prc-auc = 0.335449
Epoch 171
Validation prc-auc = 0.311763
Epoch 172
Validation prc-auc = 0.242081
Epoch 173
Validation prc-auc = 0.297501
Epoch 174
Loss = 6.9768e-02, PNorm = 83.1159, GNorm = 4.4217, lr_0 = 7.5134e-04
Validation prc-auc = 0.273443
Epoch 175
Validation prc-auc = 0.208803
Epoch 176
Validation prc-auc = 0.208924
Epoch 177
Validation prc-auc = 0.269147
Epoch 178
Validation prc-auc = 0.269411
Epoch 179
Loss = 5.9379e-02, PNorm = 83.2840, GNorm = 2.7313, lr_0 = 7.4492e-04
Validation prc-auc = 0.267897
Epoch 180
Validation prc-auc = 0.211541
Epoch 181
Validation prc-auc = 0.215643
Epoch 182
Validation prc-auc = 0.183741
Epoch 183
Validation prc-auc = 0.178490
Epoch 184
Loss = 1.7123e-01, PNorm = 83.4342, GNorm = 7.5295, lr_0 = 7.3855e-04
Validation prc-auc = 0.168524
Epoch 185
Validation prc-auc = 0.182671
Epoch 186
Validation prc-auc = 0.276277
Epoch 187
Validation prc-auc = 0.335504
Epoch 188
Validation prc-auc = 0.316265
Epoch 189
Loss = 1.6043e-01, PNorm = 83.5786, GNorm = 6.3295, lr_0 = 7.3224e-04
Validation prc-auc = 0.295462
Epoch 190
Validation prc-auc = 0.227746
Epoch 191
Validation prc-auc = 0.203820
Epoch 192
Validation prc-auc = 0.191760
Epoch 193
Validation prc-auc = 0.184161
Epoch 194
Loss = 1.5327e-01, PNorm = 83.7349, GNorm = 5.1152, lr_0 = 7.2598e-04
Validation prc-auc = 0.186734
Epoch 195
Validation prc-auc = 0.194105
Epoch 196
Validation prc-auc = 0.206003
Epoch 197
Validation prc-auc = 0.238645
Epoch 198
Validation prc-auc = 0.268595
Epoch 199
Loss = 4.1881e-02, PNorm = 83.8761, GNorm = 0.8884, lr_0 = 7.1977e-04
Validation prc-auc = 0.246473
Epoch 200
Validation prc-auc = 0.227582
Epoch 201
Validation prc-auc = 0.211363
Epoch 202
Validation prc-auc = 0.223700
Epoch 203
Validation prc-auc = 0.224824
Epoch 204
Loss = 7.1673e-02, PNorm = 84.0131, GNorm = 2.6946, lr_0 = 7.1362e-04
Validation prc-auc = 0.215178
Epoch 205
Validation prc-auc = 0.218169
Epoch 206
Validation prc-auc = 0.203988
Epoch 207
Validation prc-auc = 0.196788
Epoch 208
Validation prc-auc = 0.209273
Epoch 209
Loss = 2.7726e-02, PNorm = 84.1712, GNorm = 2.5284, lr_0 = 7.0752e-04
Validation prc-auc = 0.221195
Epoch 210
Validation prc-auc = 0.205955
Epoch 211
Validation prc-auc = 0.214253
Epoch 212
Validation prc-auc = 0.220812
Epoch 213
Validation prc-auc = 0.284829
Epoch 214
Loss = 3.6508e-02, PNorm = 84.3184, GNorm = 3.7642, lr_0 = 7.0147e-04
Validation prc-auc = 0.212103
Epoch 215
Validation prc-auc = 0.197382
Epoch 216
Validation prc-auc = 0.188373
Epoch 217
Validation prc-auc = 0.184209
Epoch 218
Validation prc-auc = 0.198329
Epoch 219
Loss = 6.0237e-02, PNorm = 84.4691, GNorm = 1.0188, lr_0 = 6.9548e-04
Validation prc-auc = 0.202466
Epoch 220
Validation prc-auc = 0.210221
Epoch 221
Validation prc-auc = 0.213614
Epoch 222
Validation prc-auc = 0.210080
Epoch 223
Validation prc-auc = 0.200056
Epoch 224
Loss = 8.2378e-02, PNorm = 84.5891, GNorm = 1.2206, lr_0 = 6.8953e-04
Validation prc-auc = 0.194004
Epoch 225
Validation prc-auc = 0.172556
Epoch 226
Validation prc-auc = 0.174149
Epoch 227
Validation prc-auc = 0.184071
Epoch 228
Validation prc-auc = 0.196440
Epoch 229
Loss = 1.6736e-02, PNorm = 84.7037, GNorm = 1.5931, lr_0 = 6.8364e-04
Validation prc-auc = 0.201772
Epoch 230
Validation prc-auc = 0.213448
Epoch 231
Validation prc-auc = 0.231895
Epoch 232
Validation prc-auc = 0.243348
Epoch 233
Validation prc-auc = 0.247856
Epoch 234
Loss = 7.9276e-02, PNorm = 84.7968, GNorm = 5.8388, lr_0 = 6.7779e-04
Validation prc-auc = 0.221254
Epoch 235
Validation prc-auc = 0.192095
Epoch 236
Validation prc-auc = 0.171176
Epoch 237
Validation prc-auc = 0.171418
Epoch 238
Validation prc-auc = 0.168505
Epoch 239
Loss = 3.7642e-02, PNorm = 84.9128, GNorm = 2.7547, lr_0 = 6.7200e-04
Validation prc-auc = 0.176786
Epoch 240
Validation prc-auc = 0.189225
Epoch 241
Validation prc-auc = 0.211437
Epoch 242
Validation prc-auc = 0.230733
Epoch 243
Validation prc-auc = 0.215468
Epoch 244
Loss = 6.8473e-02, PNorm = 85.0205, GNorm = 6.4194, lr_0 = 6.6625e-04
Validation prc-auc = 0.221311
Epoch 245
Validation prc-auc = 0.294398
Epoch 246
Validation prc-auc = 0.303161
Epoch 247
Validation prc-auc = 0.291791
Epoch 248
Validation prc-auc = 0.259969
Epoch 249
Loss = 1.3040e-02, PNorm = 85.1486, GNorm = 0.9335, lr_0 = 6.6056e-04
Validation prc-auc = 0.192780
Epoch 250
Validation prc-auc = 0.203298
Epoch 251
Validation prc-auc = 0.200618
Epoch 252
Validation prc-auc = 0.199591
Epoch 253
Validation prc-auc = 0.185549
Epoch 254
Loss = 6.1111e-02, PNorm = 85.2679, GNorm = 4.8005, lr_0 = 6.5491e-04
Validation prc-auc = 0.176476
Epoch 255
Validation prc-auc = 0.166133
Epoch 256
Validation prc-auc = 0.168405
Epoch 257
Validation prc-auc = 0.175773
Epoch 258
Validation prc-auc = 0.163484
Epoch 259
Loss = 4.6859e-02, PNorm = 85.4266, GNorm = 2.1126, lr_0 = 6.4931e-04
Validation prc-auc = 0.160691
Epoch 260
Validation prc-auc = 0.165833
Epoch 261
Validation prc-auc = 0.178050
Epoch 262
Validation prc-auc = 0.204130
Epoch 263
Validation prc-auc = 0.225611
Epoch 264
Loss = 4.2511e-02, PNorm = 85.5941, GNorm = 1.4741, lr_0 = 6.4376e-04
Validation prc-auc = 0.249685
Epoch 265
Validation prc-auc = 0.247539
Epoch 266
Validation prc-auc = 0.245435
Epoch 267
Validation prc-auc = 0.233999
Epoch 268
Validation prc-auc = 0.231788
Epoch 269
Loss = 2.9660e-02, PNorm = 85.7475, GNorm = 0.9260, lr_0 = 6.3826e-04
Validation prc-auc = 0.217764
Epoch 270
Validation prc-auc = 0.205418
Epoch 271
Validation prc-auc = 0.176709
Epoch 272
Validation prc-auc = 0.170172
Epoch 273
Validation prc-auc = 0.181398
Epoch 274
Loss = 3.9421e-02, PNorm = 85.8646, GNorm = 1.7322, lr_0 = 6.3280e-04
Validation prc-auc = 0.190858
Epoch 275
Validation prc-auc = 0.202407
Epoch 276
Validation prc-auc = 0.191491
Epoch 277
Validation prc-auc = 0.182209
Epoch 278
Validation prc-auc = 0.176447
Epoch 279
Loss = 2.6506e-02, PNorm = 85.9825, GNorm = 2.9245, lr_0 = 6.2739e-04
Validation prc-auc = 0.182426
Epoch 280
Validation prc-auc = 0.193563
Epoch 281
Validation prc-auc = 0.210970
Epoch 282
Validation prc-auc = 0.225109
Epoch 283
Validation prc-auc = 0.218613
Epoch 284
Loss = 3.1016e-02, PNorm = 86.0903, GNorm = 1.3510, lr_0 = 6.2203e-04
Validation prc-auc = 0.201634
Epoch 285
Validation prc-auc = 0.206358
Epoch 286
Validation prc-auc = 0.218310
Epoch 287
Validation prc-auc = 0.223219
Epoch 288
Validation prc-auc = 0.216031
Epoch 289
Loss = 5.2250e-02, PNorm = 86.1709, GNorm = 4.0977, lr_0 = 6.1671e-04
Validation prc-auc = 0.204801
Epoch 290
Validation prc-auc = 0.215507
Epoch 291
Validation prc-auc = 0.205472
Epoch 292
Validation prc-auc = 0.204632
Epoch 293
Validation prc-auc = 0.208335
Epoch 294
Loss = 2.0266e-02, PNorm = 86.2709, GNorm = 1.0916, lr_0 = 6.1144e-04
Validation prc-auc = 0.232668
Epoch 295
Validation prc-auc = 0.273395
Epoch 296
Validation prc-auc = 0.270340
Epoch 297
Validation prc-auc = 0.269630
Epoch 298
Validation prc-auc = 0.204626
Epoch 299
Loss = 6.1625e-02, PNorm = 86.3689, GNorm = 2.1097, lr_0 = 6.0621e-04
Validation prc-auc = 0.222195
Model 0 best validation prc-auc = 0.441588 on epoch 7
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.495648
Ensemble test prc-auc = 0.495648
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1800, bias=False)
        (W_h): Linear(in_features=1800, out_features=1800, bias=False)
        (W_o): Linear(in_features=1933, out_features=1800, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2100, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 10,769,401
Moving model to cuda
Epoch 0
Validation prc-auc = 0.283517
Epoch 1
Validation prc-auc = 0.435828
Epoch 2
Validation prc-auc = 0.347766
Epoch 3
Validation prc-auc = 0.351711
Epoch 4
Loss = 1.8293e+00, PNorm = 76.7103, GNorm = 45.5586, lr_0 = 6.5000e-04
Validation prc-auc = 0.269096
Epoch 5
Validation prc-auc = 0.180597
Epoch 6
Validation prc-auc = 0.155607
Epoch 7
Validation prc-auc = 0.289255
Epoch 8
Validation prc-auc = 0.234413
Epoch 9
Loss = 2.0114e+00, PNorm = 76.9462, GNorm = 36.0542, lr_0 = 9.9743e-04
Validation prc-auc = 0.148577
Epoch 10
Validation prc-auc = 0.215209
Epoch 11
Validation prc-auc = 0.130265
Epoch 12
Validation prc-auc = 0.089970
Epoch 13
Validation prc-auc = 0.136738
Epoch 14
Loss = 1.9698e+00, PNorm = 77.1694, GNorm = 51.5595, lr_0 = 9.8890e-04
Validation prc-auc = 0.150911
Epoch 15
Validation prc-auc = 0.174867
Epoch 16
Validation prc-auc = 0.328966
Epoch 17
Validation prc-auc = 0.308431
Epoch 18
Validation prc-auc = 0.292605
Epoch 19
Loss = 8.5285e-01, PNorm = 77.3100, GNorm = 16.7107, lr_0 = 9.8045e-04
Validation prc-auc = 0.145237
Epoch 20
Validation prc-auc = 0.263232
Epoch 21
Validation prc-auc = 0.317169
Epoch 22
Validation prc-auc = 0.207354
Epoch 23
Validation prc-auc = 0.110041
Epoch 24
Loss = 1.9006e+00, PNorm = 77.3997, GNorm = 44.4161, lr_0 = 9.7207e-04
Validation prc-auc = 0.161228
Epoch 25
Validation prc-auc = 0.295751
Epoch 26
Validation prc-auc = 0.319557
Epoch 27
Validation prc-auc = 0.347216
Epoch 28
Validation prc-auc = 0.239113
Epoch 29
Loss = 2.7460e+00, PNorm = 77.4785, GNorm = 49.9497, lr_0 = 9.6376e-04
Validation prc-auc = 0.332377
Epoch 30
Validation prc-auc = 0.297756
Epoch 31
Validation prc-auc = 0.317162
Epoch 32
Validation prc-auc = 0.224919
Epoch 33
Validation prc-auc = 0.199411
Epoch 34
Loss = 5.6399e-01, PNorm = 77.5477, GNorm = 8.2935, lr_0 = 9.5552e-04
Validation prc-auc = 0.199903
Epoch 35
Validation prc-auc = 0.276273
Epoch 36
Validation prc-auc = 0.263783
Epoch 37
Validation prc-auc = 0.252790
Epoch 38
Validation prc-auc = 0.238551
Epoch 39
Loss = 6.4957e-01, PNorm = 77.6287, GNorm = 11.3597, lr_0 = 9.4735e-04
Validation prc-auc = 0.294789
Epoch 40
Validation prc-auc = 0.222901
Epoch 41
Validation prc-auc = 0.179465
Epoch 42
Validation prc-auc = 0.148895
Epoch 43
Validation prc-auc = 0.155695
Epoch 44
Loss = 6.8670e-01, PNorm = 77.7252, GNorm = 13.2539, lr_0 = 9.3925e-04
Validation prc-auc = 0.126056
Epoch 45
Validation prc-auc = 0.120843
Epoch 46
Validation prc-auc = 0.223124
Epoch 47
Validation prc-auc = 0.284842
Epoch 48
Validation prc-auc = 0.270512
Epoch 49
Loss = 4.8434e-01, PNorm = 77.8378, GNorm = 9.4511, lr_0 = 9.3122e-04
Validation prc-auc = 0.153137
Epoch 50
Validation prc-auc = 0.137881
Epoch 51
Validation prc-auc = 0.143707
Epoch 52
Validation prc-auc = 0.160438
Epoch 53
Validation prc-auc = 0.142751
Epoch 54
Loss = 5.9371e-01, PNorm = 77.9537, GNorm = 22.0383, lr_0 = 9.2326e-04
Validation prc-auc = 0.163518
Epoch 55
Validation prc-auc = 0.246637
Epoch 56
Validation prc-auc = 0.283538
Epoch 57
Validation prc-auc = 0.236085
Epoch 58
Validation prc-auc = 0.221740
Epoch 59
Loss = 4.4164e-01, PNorm = 78.0851, GNorm = 10.6601, lr_0 = 9.1537e-04
Validation prc-auc = 0.289344
Epoch 60
Validation prc-auc = 0.283224
Epoch 61
Validation prc-auc = 0.150883
Epoch 62
Validation prc-auc = 0.102776
Epoch 63
Validation prc-auc = 0.126132
Epoch 64
Loss = 3.7793e-01, PNorm = 78.1864, GNorm = 8.9767, lr_0 = 9.0754e-04
Validation prc-auc = 0.149578
Epoch 65
Validation prc-auc = 0.162222
Epoch 66
Validation prc-auc = 0.191827
Epoch 67
Validation prc-auc = 0.189535
Epoch 68
Validation prc-auc = 0.165728
Epoch 69
Loss = 3.2410e-01, PNorm = 78.2819, GNorm = 10.0094, lr_0 = 8.9978e-04
Validation prc-auc = 0.174623
Epoch 70
Validation prc-auc = 0.152313
Epoch 71
Validation prc-auc = 0.145164
Epoch 72
Validation prc-auc = 0.169061
Epoch 73
Validation prc-auc = 0.186979
Epoch 74
Loss = 2.5915e-01, PNorm = 78.4324, GNorm = 2.9547, lr_0 = 8.9209e-04
Validation prc-auc = 0.193048
Epoch 75
Validation prc-auc = 0.193015
Epoch 76
Validation prc-auc = 0.175873
Epoch 77
Validation prc-auc = 0.135962
Epoch 78
Validation prc-auc = 0.108226
Epoch 79
Loss = 6.5850e-01, PNorm = 78.5875, GNorm = 22.5113, lr_0 = 8.8447e-04
Validation prc-auc = 0.095860
Epoch 80
Validation prc-auc = 0.105109
Epoch 81
Validation prc-auc = 0.110105
Epoch 82
Validation prc-auc = 0.106289
Epoch 83
Validation prc-auc = 0.105657
Epoch 84
Loss = 3.3966e-01, PNorm = 78.7560, GNorm = 6.5932, lr_0 = 8.7691e-04
Validation prc-auc = 0.111891
Epoch 85
Validation prc-auc = 0.122445
Epoch 86
Validation prc-auc = 0.123185
Epoch 87
Validation prc-auc = 0.138740
Epoch 88
Validation prc-auc = 0.186818
Epoch 89
Loss = 3.3426e-01, PNorm = 78.9078, GNorm = 8.8760, lr_0 = 8.6941e-04
Validation prc-auc = 0.216407
Epoch 90
Validation prc-auc = 0.215520
Epoch 91
Validation prc-auc = 0.221001
Epoch 92
Validation prc-auc = 0.206068
Epoch 93
Validation prc-auc = 0.185857
Epoch 94
Loss = 2.5853e-01, PNorm = 79.0558, GNorm = 6.9063, lr_0 = 8.6198e-04
Validation prc-auc = 0.155382
Epoch 95
Validation prc-auc = 0.151472
Epoch 96
Validation prc-auc = 0.152110
Epoch 97
Validation prc-auc = 0.192511
Epoch 98
Validation prc-auc = 0.214409
Epoch 99
Loss = 3.5831e-01, PNorm = 79.1827, GNorm = 11.6273, lr_0 = 8.5461e-04
Validation prc-auc = 0.226197
Epoch 100
Validation prc-auc = 0.209581
Epoch 101
Validation prc-auc = 0.135497
Epoch 102
Validation prc-auc = 0.108185
Epoch 103
Validation prc-auc = 0.104214
Epoch 104
Loss = 2.4220e-01, PNorm = 79.3863, GNorm = 10.0261, lr_0 = 8.4730e-04
Validation prc-auc = 0.106941
Epoch 105
Validation prc-auc = 0.134330
Epoch 106
Validation prc-auc = 0.183887
Epoch 107
Validation prc-auc = 0.227808
Epoch 108
Validation prc-auc = 0.232742
Epoch 109
Loss = 2.7049e-01, PNorm = 79.6699, GNorm = 9.5101, lr_0 = 8.4006e-04
Validation prc-auc = 0.282153
Epoch 110
Validation prc-auc = 0.280096
Epoch 111
Validation prc-auc = 0.261531
Epoch 112
Validation prc-auc = 0.156974
Epoch 113
Validation prc-auc = 0.120565
Epoch 114
Loss = 2.3653e-01, PNorm = 79.9106, GNorm = 6.9547, lr_0 = 8.3288e-04
Validation prc-auc = 0.115213
Epoch 115
Validation prc-auc = 0.141316
Epoch 116
Validation prc-auc = 0.148575
Epoch 117
Validation prc-auc = 0.144190
Epoch 118
Validation prc-auc = 0.120436
Epoch 119
Loss = 2.6834e-01, PNorm = 80.1991, GNorm = 8.2986, lr_0 = 8.2576e-04
Validation prc-auc = 0.110813
Epoch 120
Validation prc-auc = 0.151257
Epoch 121
Validation prc-auc = 0.227636
Epoch 122
Validation prc-auc = 0.214346
Epoch 123
Validation prc-auc = 0.226685
Epoch 124
Loss = 1.9083e-01, PNorm = 80.4812, GNorm = 2.1440, lr_0 = 8.1870e-04
Validation prc-auc = 0.191013
Epoch 125
Validation prc-auc = 0.212187
Epoch 126
Validation prc-auc = 0.216647
Epoch 127
Validation prc-auc = 0.215828
Epoch 128
Validation prc-auc = 0.283779
Epoch 129
Loss = 1.2951e-01, PNorm = 80.7298, GNorm = 6.4918, lr_0 = 8.1170e-04
Validation prc-auc = 0.262462
Epoch 130
Validation prc-auc = 0.267810
Epoch 131
Validation prc-auc = 0.256118
Epoch 132
Validation prc-auc = 0.258103
Epoch 133
Validation prc-auc = 0.255112
Epoch 134
Loss = 2.0971e-01, PNorm = 80.9601, GNorm = 9.8836, lr_0 = 8.0476e-04
Validation prc-auc = 0.235039
Epoch 135
Validation prc-auc = 0.202066
Epoch 136
Validation prc-auc = 0.210523
Epoch 137
Validation prc-auc = 0.218118
Epoch 138
Validation prc-auc = 0.219556
Epoch 139
Loss = 1.1225e-01, PNorm = 81.1977, GNorm = 2.1273, lr_0 = 7.9788e-04
Validation prc-auc = 0.190494
Epoch 140
Validation prc-auc = 0.166253
Epoch 141
Validation prc-auc = 0.124785
Epoch 142
Validation prc-auc = 0.117696
Epoch 143
Validation prc-auc = 0.115360
Epoch 144
Loss = 1.6498e-01, PNorm = 81.4493, GNorm = 2.8949, lr_0 = 7.9106e-04
Validation prc-auc = 0.112267
Epoch 145
Validation prc-auc = 0.117268
Epoch 146
Validation prc-auc = 0.131894
Epoch 147
Validation prc-auc = 0.155376
Epoch 148
Validation prc-auc = 0.216319
Epoch 149
Loss = 1.4182e-01, PNorm = 81.7337, GNorm = 4.1492, lr_0 = 7.8430e-04
Validation prc-auc = 0.220111
Epoch 150
Validation prc-auc = 0.225703
Epoch 151
Validation prc-auc = 0.205577
Epoch 152
Validation prc-auc = 0.173913
Epoch 153
Validation prc-auc = 0.185512
Epoch 154
Loss = 1.9829e-01, PNorm = 82.0530, GNorm = 8.6234, lr_0 = 7.7759e-04
Validation prc-auc = 0.154350
Epoch 155
Validation prc-auc = 0.123296
Epoch 156
Validation prc-auc = 0.115499
Epoch 157
Validation prc-auc = 0.124695
Epoch 158
Validation prc-auc = 0.155679
Epoch 159
Loss = 1.8988e-01, PNorm = 82.3872, GNorm = 10.7048, lr_0 = 7.7095e-04
Validation prc-auc = 0.165980
Epoch 160
Validation prc-auc = 0.142175
Epoch 161
Validation prc-auc = 0.135367
Epoch 162
Validation prc-auc = 0.146980
Epoch 163
Validation prc-auc = 0.175233
Epoch 164
Loss = 1.2567e-01, PNorm = 82.6732, GNorm = 3.8241, lr_0 = 7.6436e-04
Validation prc-auc = 0.170026
Epoch 165
Validation prc-auc = 0.142712
Epoch 166
Validation prc-auc = 0.118935
Epoch 167
Validation prc-auc = 0.115340
Epoch 168
Validation prc-auc = 0.126232
Epoch 169
Loss = 6.9171e-02, PNorm = 82.9662, GNorm = 1.7635, lr_0 = 7.5782e-04
Validation prc-auc = 0.143755
Epoch 170
Validation prc-auc = 0.174235
Epoch 171
Validation prc-auc = 0.165278
Epoch 172
Validation prc-auc = 0.170338
Epoch 173
Validation prc-auc = 0.177281
Epoch 174
Loss = 1.5131e-01, PNorm = 83.2433, GNorm = 0.4285, lr_0 = 7.5134e-04
Validation prc-auc = 0.144504
Epoch 175
Validation prc-auc = 0.136543
Epoch 176
Validation prc-auc = 0.141188
Epoch 177
Validation prc-auc = 0.168184
Epoch 178
Validation prc-auc = 0.173285
Epoch 179
Loss = 1.3707e-01, PNorm = 83.4848, GNorm = 4.4075, lr_0 = 7.4492e-04
Validation prc-auc = 0.168658
Epoch 180
Validation prc-auc = 0.187001
Epoch 181
Validation prc-auc = 0.194422
Epoch 182
Validation prc-auc = 0.212947
Epoch 183
Validation prc-auc = 0.224770
Epoch 184
Loss = 2.5928e-01, PNorm = 83.7410, GNorm = 1.7460, lr_0 = 7.3855e-04
Validation prc-auc = 0.220321
Epoch 185
Validation prc-auc = 0.205452
Epoch 186
Validation prc-auc = 0.182043
Epoch 187
Validation prc-auc = 0.154330
Epoch 188
Validation prc-auc = 0.153406
Epoch 189
Loss = 1.0547e-01, PNorm = 83.9470, GNorm = 4.7898, lr_0 = 7.3224e-04
Validation prc-auc = 0.151377
Epoch 190
Validation prc-auc = 0.147683
Epoch 191
Validation prc-auc = 0.141432
Epoch 192
Validation prc-auc = 0.138299
Epoch 193
Validation prc-auc = 0.158556
Epoch 194
Loss = 1.0556e-01, PNorm = 84.1336, GNorm = 3.1858, lr_0 = 7.2598e-04
Validation prc-auc = 0.181253
Epoch 195
Validation prc-auc = 0.183363
Epoch 196
Validation prc-auc = 0.181213
Epoch 197
Validation prc-auc = 0.183192
Epoch 198
Validation prc-auc = 0.178616
Epoch 199
Loss = 7.2071e-02, PNorm = 84.3319, GNorm = 2.8247, lr_0 = 7.1977e-04
Validation prc-auc = 0.188331
Epoch 200
Validation prc-auc = 0.189153
Epoch 201
Validation prc-auc = 0.197579
Epoch 202
Validation prc-auc = 0.197071
Epoch 203
Validation prc-auc = 0.202615
Epoch 204
Loss = 7.9633e-02, PNorm = 84.5009, GNorm = 5.8607, lr_0 = 7.1362e-04
Validation prc-auc = 0.188116
Epoch 205
Validation prc-auc = 0.180851
Epoch 206
Validation prc-auc = 0.172831
Epoch 207
Validation prc-auc = 0.174286
Epoch 208
Validation prc-auc = 0.183907
Epoch 209
Loss = 1.8812e-02, PNorm = 84.6474, GNorm = 0.7045, lr_0 = 7.0752e-04
Validation prc-auc = 0.192588
Epoch 210
Validation prc-auc = 0.216738
Epoch 211
Validation prc-auc = 0.209972
Epoch 212
Validation prc-auc = 0.210771
Epoch 213
Validation prc-auc = 0.211466
Epoch 214
Loss = 6.1884e-02, PNorm = 84.8026, GNorm = 2.8816, lr_0 = 7.0147e-04
Validation prc-auc = 0.239136
Epoch 215
Validation prc-auc = 0.230034
Epoch 216
Validation prc-auc = 0.217518
Epoch 217
Validation prc-auc = 0.198692
Epoch 218
Validation prc-auc = 0.175878
Epoch 219
Loss = 1.9372e-02, PNorm = 85.0055, GNorm = 1.2600, lr_0 = 6.9548e-04
Validation prc-auc = 0.174646
Epoch 220
Validation prc-auc = 0.168990
Epoch 221
Validation prc-auc = 0.169087
Epoch 222
Validation prc-auc = 0.174311
Epoch 223
Validation prc-auc = 0.171919
Epoch 224
Loss = 2.7519e-02, PNorm = 85.1850, GNorm = 1.8547, lr_0 = 6.8953e-04
Validation prc-auc = 0.178899
Epoch 225
Validation prc-auc = 0.185992
Epoch 226
Validation prc-auc = 0.217460
Epoch 227
Validation prc-auc = 0.225113
Epoch 228
Validation prc-auc = 0.235636
Epoch 229
Loss = 3.9724e-02, PNorm = 85.3411, GNorm = 2.3434, lr_0 = 6.8364e-04
Validation prc-auc = 0.231693
Epoch 230
Validation prc-auc = 0.224982
Epoch 231
Validation prc-auc = 0.218901
Epoch 232
Validation prc-auc = 0.201305
Epoch 233
Validation prc-auc = 0.202334
Epoch 234
Loss = 5.6781e-02, PNorm = 85.4856, GNorm = 0.1494, lr_0 = 6.7779e-04
Validation prc-auc = 0.219314
Epoch 235
Validation prc-auc = 0.222366
Epoch 236
Validation prc-auc = 0.206403
Epoch 237
Validation prc-auc = 0.178398
Epoch 238
Validation prc-auc = 0.159585
Epoch 239
Loss = 2.8315e-02, PNorm = 85.6460, GNorm = 3.6932, lr_0 = 6.7200e-04
Validation prc-auc = 0.144165
Epoch 240
Validation prc-auc = 0.137762
Epoch 241
Validation prc-auc = 0.137460
Epoch 242
Validation prc-auc = 0.139734
Epoch 243
Validation prc-auc = 0.155094
Epoch 244
Loss = 4.1688e-02, PNorm = 85.8206, GNorm = 0.5051, lr_0 = 6.6625e-04
Validation prc-auc = 0.187168
Epoch 245
Validation prc-auc = 0.225833
Epoch 246
Validation prc-auc = 0.233739
Epoch 247
Validation prc-auc = 0.230453
Epoch 248
Validation prc-auc = 0.209740
Epoch 249
Loss = 6.6729e-02, PNorm = 85.9865, GNorm = 3.2514, lr_0 = 6.6056e-04
Validation prc-auc = 0.201086
Epoch 250
Validation prc-auc = 0.198337
Epoch 251
Validation prc-auc = 0.182864
Epoch 252
Validation prc-auc = 0.167530
Epoch 253
Validation prc-auc = 0.159880
Epoch 254
Loss = 2.8015e-02, PNorm = 86.1423, GNorm = 2.5609, lr_0 = 6.5491e-04
Validation prc-auc = 0.149774
Epoch 255
Validation prc-auc = 0.151698
Epoch 256
Validation prc-auc = 0.164928
Epoch 257
Validation prc-auc = 0.176837
Epoch 258
Validation prc-auc = 0.196885
Epoch 259
Loss = 1.6155e-02, PNorm = 86.2787, GNorm = 1.8350, lr_0 = 6.4931e-04
Validation prc-auc = 0.243433
Epoch 260
Validation prc-auc = 0.250720
Epoch 261
Validation prc-auc = 0.255768
Epoch 262
Validation prc-auc = 0.223063
Epoch 263
Validation prc-auc = 0.182659
Epoch 264
Loss = 8.4495e-03, PNorm = 86.4070, GNorm = 0.3756, lr_0 = 6.4376e-04
Validation prc-auc = 0.164932
Epoch 265
Validation prc-auc = 0.167205
Epoch 266
Validation prc-auc = 0.175863
Epoch 267
Validation prc-auc = 0.184657
Epoch 268
Validation prc-auc = 0.206160
Epoch 269
Loss = 3.2669e-02, PNorm = 86.5547, GNorm = 5.3536, lr_0 = 6.3826e-04
Validation prc-auc = 0.249063
Epoch 270
Validation prc-auc = 0.245512
Epoch 271
Validation prc-auc = 0.258274
Epoch 272
Validation prc-auc = 0.259098
Epoch 273
Validation prc-auc = 0.226940
Epoch 274
Loss = 5.5301e-02, PNorm = 86.7421, GNorm = 3.9662, lr_0 = 6.3280e-04
Validation prc-auc = 0.204899
Epoch 275
Validation prc-auc = 0.189722
Epoch 276
Validation prc-auc = 0.178382
Epoch 277
Validation prc-auc = 0.171340
Epoch 278
Validation prc-auc = 0.188326
Epoch 279
Loss = 2.4710e-02, PNorm = 86.9096, GNorm = 2.6025, lr_0 = 6.2739e-04
Validation prc-auc = 0.196338
Epoch 280
Validation prc-auc = 0.205009
Epoch 281
Validation prc-auc = 0.192312
Epoch 282
Validation prc-auc = 0.191988
Epoch 283
Validation prc-auc = 0.186122
Epoch 284
Loss = 1.5539e-02, PNorm = 87.0344, GNorm = 0.2733, lr_0 = 6.2203e-04
Validation prc-auc = 0.177863
Epoch 285
Validation prc-auc = 0.172103
Epoch 286
Validation prc-auc = 0.175552
Epoch 287
Validation prc-auc = 0.178085
Epoch 288
Validation prc-auc = 0.179213
Epoch 289
Loss = 2.5261e-02, PNorm = 87.1302, GNorm = 0.2005, lr_0 = 6.1671e-04
Validation prc-auc = 0.186233
Epoch 290
Validation prc-auc = 0.193169
Epoch 291
Validation prc-auc = 0.198453
Epoch 292
Validation prc-auc = 0.206097
Epoch 293
Validation prc-auc = 0.205754
Epoch 294
Loss = 2.0670e-02, PNorm = 87.1888, GNorm = 0.1474, lr_0 = 6.1144e-04
Validation prc-auc = 0.193390
Epoch 295
Validation prc-auc = 0.184666
Epoch 296
Validation prc-auc = 0.184448
Epoch 297
Validation prc-auc = 0.185494
Epoch 298
Validation prc-auc = 0.190569
Epoch 299
Loss = 3.4620e-03, PNorm = 87.2404, GNorm = 0.1307, lr_0 = 6.0621e-04
Validation prc-auc = 0.193219
Model 0 best validation prc-auc = 0.435828 on epoch 1
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.472527
Ensemble test prc-auc = 0.472527
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1800, bias=False)
        (W_h): Linear(in_features=1800, out_features=1800, bias=False)
        (W_o): Linear(in_features=1933, out_features=1800, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2100, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 10,769,401
Moving model to cuda
Epoch 0
Validation prc-auc = 0.199476
Epoch 1
Validation prc-auc = 0.380950
Epoch 2
Validation prc-auc = 0.277318
Epoch 3
Validation prc-auc = 0.211656
Epoch 4
Loss = 1.4357e+00, PNorm = 76.7084, GNorm = 52.1824, lr_0 = 6.5000e-04
Validation prc-auc = 0.265512
Epoch 5
Validation prc-auc = 0.249650
Epoch 6
Validation prc-auc = 0.462575
Epoch 7
Validation prc-auc = 0.438957
Epoch 8
Validation prc-auc = 0.417398
Epoch 9
Loss = 1.5479e+00, PNorm = 76.9143, GNorm = 27.7364, lr_0 = 9.9743e-04
Validation prc-auc = 0.459246
Epoch 10
Validation prc-auc = 0.360771
Epoch 11
Validation prc-auc = 0.189400
Epoch 12
Validation prc-auc = 0.296584
Epoch 13
Validation prc-auc = 0.205895
Epoch 14
Loss = 8.9904e-01, PNorm = 77.1133, GNorm = 18.0883, lr_0 = 9.8890e-04
Validation prc-auc = 0.197061
Epoch 15
Validation prc-auc = 0.231802
Epoch 16
Validation prc-auc = 0.198043
Epoch 17
Validation prc-auc = 0.149145
Epoch 18
Validation prc-auc = 0.164879
Epoch 19
Loss = 9.1921e-01, PNorm = 77.2482, GNorm = 21.3024, lr_0 = 9.8045e-04
Validation prc-auc = 0.148295
Epoch 20
Validation prc-auc = 0.246775
Epoch 21
Validation prc-auc = 0.319734
Epoch 22
Validation prc-auc = 0.353907
Epoch 23
Validation prc-auc = 0.252175
Epoch 24
Loss = 1.3567e+00, PNorm = 77.3587, GNorm = 25.3112, lr_0 = 9.7207e-04
Validation prc-auc = 0.203151
Epoch 25
Validation prc-auc = 0.185623
Epoch 26
Validation prc-auc = 0.107160
Epoch 27
Validation prc-auc = 0.142189
Epoch 28
Validation prc-auc = 0.265341
Epoch 29
Loss = 7.5517e-01, PNorm = 77.4581, GNorm = 15.2249, lr_0 = 9.6376e-04
Validation prc-auc = 0.298838
Epoch 30
Validation prc-auc = 0.295158
Epoch 31
Validation prc-auc = 0.264976
Epoch 32
Validation prc-auc = 0.266609
Epoch 33
Validation prc-auc = 0.215233
Epoch 34
Loss = 1.4727e+00, PNorm = 77.5941, GNorm = 56.4377, lr_0 = 9.5552e-04
Validation prc-auc = 0.229902
Epoch 35
Validation prc-auc = 0.285405
Epoch 36
Validation prc-auc = 0.222628
Epoch 37
Validation prc-auc = 0.136935
Epoch 38
Validation prc-auc = 0.282720
Epoch 39
Loss = 1.1826e+00, PNorm = 77.7222, GNorm = 28.5538, lr_0 = 9.4735e-04
Validation prc-auc = 0.306086
Epoch 40
Validation prc-auc = 0.260257
Epoch 41
Validation prc-auc = 0.214295
Epoch 42
Validation prc-auc = 0.225100
Epoch 43
Validation prc-auc = 0.230741
Epoch 44
Loss = 6.1312e-01, PNorm = 77.8682, GNorm = 21.3198, lr_0 = 9.3925e-04
Validation prc-auc = 0.182972
Epoch 45
Validation prc-auc = 0.139832
Epoch 46
Validation prc-auc = 0.179629
Epoch 47
Validation prc-auc = 0.180804
Epoch 48
Validation prc-auc = 0.181306
Epoch 49
Loss = 6.0046e-01, PNorm = 78.0016, GNorm = 18.1984, lr_0 = 9.3122e-04
Validation prc-auc = 0.196183
Epoch 50
Validation prc-auc = 0.212295
Epoch 51
Validation prc-auc = 0.181799
Epoch 52
Validation prc-auc = 0.110812
Epoch 53
Validation prc-auc = 0.111022
Epoch 54
Loss = 7.8693e-01, PNorm = 78.1294, GNorm = 34.6104, lr_0 = 9.2326e-04
Validation prc-auc = 0.149636
Epoch 55
Validation prc-auc = 0.136006
Epoch 56
Validation prc-auc = 0.135808
Epoch 57
Validation prc-auc = 0.165701
Epoch 58
Validation prc-auc = 0.165432
Epoch 59
Loss = 4.7350e-01, PNorm = 78.2768, GNorm = 14.0227, lr_0 = 9.1537e-04
Validation prc-auc = 0.159118
Epoch 60
Validation prc-auc = 0.136529
Epoch 61
Validation prc-auc = 0.133613
Epoch 62
Validation prc-auc = 0.136198
Epoch 63
Validation prc-auc = 0.189945
Epoch 64
Loss = 5.6694e-01, PNorm = 78.4505, GNorm = 25.1749, lr_0 = 9.0754e-04
Validation prc-auc = 0.181477
Epoch 65
Validation prc-auc = 0.138237
Epoch 66
Validation prc-auc = 0.136059
Epoch 67
Validation prc-auc = 0.132975
Epoch 68
Validation prc-auc = 0.126326
Epoch 69
Loss = 4.1710e-01, PNorm = 78.6330, GNorm = 22.7121, lr_0 = 8.9978e-04
Validation prc-auc = 0.160280
Epoch 70
Validation prc-auc = 0.344901
Epoch 71
Validation prc-auc = 0.330364
Epoch 72
Validation prc-auc = 0.274127
Epoch 73
Validation prc-auc = 0.292258
Epoch 74
Loss = 7.7316e-01, PNorm = 78.8547, GNorm = 33.0604, lr_0 = 8.9209e-04
Validation prc-auc = 0.284649
Epoch 75
Validation prc-auc = 0.284794
Epoch 76
Validation prc-auc = 0.231367
Epoch 77
Validation prc-auc = 0.232293
Epoch 78
Validation prc-auc = 0.233038
Epoch 79
Loss = 3.2655e-01, PNorm = 79.1207, GNorm = 8.7489, lr_0 = 8.8447e-04
Validation prc-auc = 0.236432
Epoch 80
Validation prc-auc = 0.154942
Epoch 81
Validation prc-auc = 0.154264
Epoch 82
Validation prc-auc = 0.152239
Epoch 83
Validation prc-auc = 0.138637
Epoch 84
Loss = 4.4551e-01, PNorm = 79.3824, GNorm = 17.1057, lr_0 = 8.7691e-04
Validation prc-auc = 0.180586
Epoch 85
Validation prc-auc = 0.221941
Epoch 86
Validation prc-auc = 0.229843
Epoch 87
Validation prc-auc = 0.225383
Epoch 88
Validation prc-auc = 0.192206
Epoch 89
Loss = 4.8970e-01, PNorm = 79.6234, GNorm = 12.6779, lr_0 = 8.6941e-04
Validation prc-auc = 0.153517
Epoch 90
Validation prc-auc = 0.147411
Epoch 91
Validation prc-auc = 0.129394
Epoch 92
Validation prc-auc = 0.143023
Epoch 93
Validation prc-auc = 0.160429
Epoch 94
Loss = 2.0028e-01, PNorm = 79.8167, GNorm = 11.6420, lr_0 = 8.6198e-04
Validation prc-auc = 0.182393
Epoch 95
Validation prc-auc = 0.224070
Epoch 96
Validation prc-auc = 0.211562
Epoch 97
Validation prc-auc = 0.166897
Epoch 98
Validation prc-auc = 0.121257
Epoch 99
Loss = 3.4347e-01, PNorm = 79.9784, GNorm = 5.6119, lr_0 = 8.5461e-04
Validation prc-auc = 0.136453
Epoch 100
Validation prc-auc = 0.154163
Epoch 101
Validation prc-auc = 0.166035
Epoch 102
Validation prc-auc = 0.145901
Epoch 103
Validation prc-auc = 0.126379
Epoch 104
Loss = 2.6808e-01, PNorm = 80.1497, GNorm = 9.8853, lr_0 = 8.4730e-04
Validation prc-auc = 0.130082
Epoch 105
Validation prc-auc = 0.129618
Epoch 106
Validation prc-auc = 0.119111
Epoch 107
Validation prc-auc = 0.116401
Epoch 108
Validation prc-auc = 0.124708
Epoch 109
Loss = 2.6047e-01, PNorm = 80.3392, GNorm = 7.9600, lr_0 = 8.4006e-04
Validation prc-auc = 0.117172
Epoch 110
Validation prc-auc = 0.115984
Epoch 111
Validation prc-auc = 0.124436
Epoch 112
Validation prc-auc = 0.139152
Epoch 113
Validation prc-auc = 0.158249
Epoch 114
Loss = 2.3530e-01, PNorm = 80.5635, GNorm = 3.6928, lr_0 = 8.3288e-04
Validation prc-auc = 0.141094
Epoch 115
Validation prc-auc = 0.149738
Epoch 116
Validation prc-auc = 0.172135
Epoch 117
Validation prc-auc = 0.169082
Epoch 118
Validation prc-auc = 0.171223
Epoch 119
Loss = 2.5389e-01, PNorm = 80.7803, GNorm = 5.5113, lr_0 = 8.2576e-04
Validation prc-auc = 0.181971
Epoch 120
Validation prc-auc = 0.170422
Epoch 121
Validation prc-auc = 0.139528
Epoch 122
Validation prc-auc = 0.124032
Epoch 123
Validation prc-auc = 0.113887
Epoch 124
Loss = 3.5499e-01, PNorm = 80.9983, GNorm = 8.1119, lr_0 = 8.1870e-04
Validation prc-auc = 0.116710
Epoch 125
Validation prc-auc = 0.125360
Epoch 126
Validation prc-auc = 0.156495
Epoch 127
Validation prc-auc = 0.165043
Epoch 128
Validation prc-auc = 0.161303
Epoch 129
Loss = 2.7512e-01, PNorm = 81.2712, GNorm = 11.8664, lr_0 = 8.1170e-04
Validation prc-auc = 0.148579
Epoch 130
Validation prc-auc = 0.148848
Epoch 131
Validation prc-auc = 0.139186
Epoch 132
Validation prc-auc = 0.141822
Epoch 133
Validation prc-auc = 0.143162
Epoch 134
Loss = 2.8353e-01, PNorm = 81.5207, GNorm = 10.0777, lr_0 = 8.0476e-04
Validation prc-auc = 0.134857
Epoch 135
Validation prc-auc = 0.117436
Epoch 136
Validation prc-auc = 0.114603
Epoch 137
Validation prc-auc = 0.145529
Epoch 138
Validation prc-auc = 0.222554
Epoch 139
Loss = 1.5717e-01, PNorm = 81.8119, GNorm = 2.4955, lr_0 = 7.9788e-04
Validation prc-auc = 0.323969
Epoch 140
Validation prc-auc = 0.276122
Epoch 141
Validation prc-auc = 0.196529
Epoch 142
Validation prc-auc = 0.151311
Epoch 143
Validation prc-auc = 0.129820
Epoch 144
Loss = 2.3966e-01, PNorm = 82.0708, GNorm = 2.7038, lr_0 = 7.9106e-04
Validation prc-auc = 0.116139
Epoch 145
Validation prc-auc = 0.118745
Epoch 146
Validation prc-auc = 0.124938
Epoch 147
Validation prc-auc = 0.126209
Epoch 148
Validation prc-auc = 0.120772
Epoch 149
Loss = 1.2661e-01, PNorm = 82.2995, GNorm = 5.5216, lr_0 = 7.8430e-04
Validation prc-auc = 0.115444
Epoch 150
Validation prc-auc = 0.113402
Epoch 151
Validation prc-auc = 0.118392
Epoch 152
Validation prc-auc = 0.125820
Epoch 153
Validation prc-auc = 0.134170
Epoch 154
Loss = 2.4380e-01, PNorm = 82.5002, GNorm = 10.1655, lr_0 = 7.7759e-04
Validation prc-auc = 0.140509
Epoch 155
Validation prc-auc = 0.164852
Epoch 156
Validation prc-auc = 0.152651
Epoch 157
Validation prc-auc = 0.140960
Epoch 158
Validation prc-auc = 0.155150
Epoch 159
Loss = 1.9994e-01, PNorm = 82.7047, GNorm = 1.0101, lr_0 = 7.7095e-04
Validation prc-auc = 0.165874
Epoch 160
Validation prc-auc = 0.183157
Epoch 161
Validation prc-auc = 0.184217
Epoch 162
Validation prc-auc = 0.172795
Epoch 163
Validation prc-auc = 0.168750
Epoch 164
Loss = 9.3015e-02, PNorm = 82.8872, GNorm = 4.2615, lr_0 = 7.6436e-04
Validation prc-auc = 0.176852
Epoch 165
Validation prc-auc = 0.163457
Epoch 166
Validation prc-auc = 0.153044
Epoch 167
Validation prc-auc = 0.150276
Epoch 168
Validation prc-auc = 0.153017
Epoch 169
Loss = 1.8316e-01, PNorm = 83.0674, GNorm = 6.4522, lr_0 = 7.5782e-04
Validation prc-auc = 0.152430
Epoch 170
Validation prc-auc = 0.138381
Epoch 171
Validation prc-auc = 0.124908
Epoch 172
Validation prc-auc = 0.133290
Epoch 173
Validation prc-auc = 0.142686
Epoch 174
Loss = 2.3644e-01, PNorm = 83.2337, GNorm = 5.8681, lr_0 = 7.5134e-04
Validation prc-auc = 0.161519
Epoch 175
Validation prc-auc = 0.165848
Epoch 176
Validation prc-auc = 0.167594
Epoch 177
Validation prc-auc = 0.162776
Epoch 178
Validation prc-auc = 0.160054
Epoch 179
Loss = 1.5878e-01, PNorm = 83.4018, GNorm = 10.7938, lr_0 = 7.4492e-04
Validation prc-auc = 0.162199
Epoch 180
Validation prc-auc = 0.160540
Epoch 181
Validation prc-auc = 0.174855
Epoch 182
Validation prc-auc = 0.210783
Epoch 183
Validation prc-auc = 0.226476
Epoch 184
Loss = 5.6572e-02, PNorm = 83.5812, GNorm = 1.7817, lr_0 = 7.3855e-04
Validation prc-auc = 0.219814
Epoch 185
Validation prc-auc = 0.209881
Epoch 186
Validation prc-auc = 0.211440
Epoch 187
Validation prc-auc = 0.215764
Epoch 188
Validation prc-auc = 0.201517
Epoch 189
Loss = 7.8902e-02, PNorm = 83.7907, GNorm = 3.2649, lr_0 = 7.3224e-04
Validation prc-auc = 0.189640
Epoch 190
Validation prc-auc = 0.199478
Epoch 191
Validation prc-auc = 0.191623
Epoch 192
Validation prc-auc = 0.165684
Epoch 193
Validation prc-auc = 0.159206
Epoch 194
Loss = 1.7077e-01, PNorm = 83.9821, GNorm = 1.6955, lr_0 = 7.2598e-04
Validation prc-auc = 0.156102
Epoch 195
Validation prc-auc = 0.156176
Epoch 196
Validation prc-auc = 0.163359
Epoch 197
Validation prc-auc = 0.161383
Epoch 198
Validation prc-auc = 0.155800
Epoch 199
Loss = 1.3452e-01, PNorm = 84.1649, GNorm = 5.2158, lr_0 = 7.1977e-04
Validation prc-auc = 0.149207
Epoch 200
Validation prc-auc = 0.194704
Epoch 201
Validation prc-auc = 0.224870
Epoch 202
Validation prc-auc = 0.199774
Epoch 203
Validation prc-auc = 0.211743
Epoch 204
Loss = 7.6077e-02, PNorm = 84.3943, GNorm = 3.3208, lr_0 = 7.1362e-04
Validation prc-auc = 0.237813
Epoch 205
Validation prc-auc = 0.250980
Epoch 206
Validation prc-auc = 0.240536
Epoch 207
Validation prc-auc = 0.239433
Epoch 208
Validation prc-auc = 0.213707
Epoch 209
Loss = 4.9628e-02, PNorm = 84.6295, GNorm = 6.6092, lr_0 = 7.0752e-04
Validation prc-auc = 0.199192
Epoch 210
Validation prc-auc = 0.221667
Epoch 211
Validation prc-auc = 0.234562
Epoch 212
Validation prc-auc = 0.216946
Epoch 213
Validation prc-auc = 0.212485
Epoch 214
Loss = 1.2983e-02, PNorm = 84.8325, GNorm = 0.9550, lr_0 = 7.0147e-04
Validation prc-auc = 0.224606
Epoch 215
Validation prc-auc = 0.204051
Epoch 216
Validation prc-auc = 0.201488
Epoch 217
Validation prc-auc = 0.214770
Epoch 218
Validation prc-auc = 0.181522
Epoch 219
Loss = 6.6859e-02, PNorm = 85.0174, GNorm = 2.2398, lr_0 = 6.9548e-04
Validation prc-auc = 0.160598
Epoch 220
Validation prc-auc = 0.174948
Epoch 221
Validation prc-auc = 0.190721
Epoch 222
Validation prc-auc = 0.203578
Epoch 223
Validation prc-auc = 0.228263
Epoch 224
Loss = 8.4443e-02, PNorm = 85.2241, GNorm = 4.3150, lr_0 = 6.8953e-04
Validation prc-auc = 0.213919
Epoch 225
Validation prc-auc = 0.208644
Epoch 226
Validation prc-auc = 0.186662
Epoch 227
Validation prc-auc = 0.179821
Epoch 228
Validation prc-auc = 0.182095
Epoch 229
Loss = 2.0814e-01, PNorm = 85.3721, GNorm = 7.0846, lr_0 = 6.8364e-04
Validation prc-auc = 0.222542
Epoch 230
Validation prc-auc = 0.176790
Epoch 231
Validation prc-auc = 0.146820
Epoch 232
Validation prc-auc = 0.140206
Epoch 233
Validation prc-auc = 0.207424
Epoch 234
Loss = 5.5638e-02, PNorm = 85.5447, GNorm = 4.5647, lr_0 = 6.7779e-04
Validation prc-auc = 0.230033
Epoch 235
Validation prc-auc = 0.203576
Epoch 236
Validation prc-auc = 0.205519
Epoch 237
Validation prc-auc = 0.219525
Epoch 238
Validation prc-auc = 0.135822
Epoch 239
Loss = 1.6904e-01, PNorm = 85.7351, GNorm = 6.6936, lr_0 = 6.7200e-04
Validation prc-auc = 0.141056
Epoch 240
Validation prc-auc = 0.144336
Epoch 241
Validation prc-auc = 0.138541
Epoch 242
Validation prc-auc = 0.136586
Epoch 243
Validation prc-auc = 0.144890
Epoch 244
Loss = 3.4746e-02, PNorm = 85.9362, GNorm = 2.3550, lr_0 = 6.6625e-04
Validation prc-auc = 0.176963
Epoch 245
Validation prc-auc = 0.198602
Epoch 246
Validation prc-auc = 0.210009
Epoch 247
Validation prc-auc = 0.210382
Epoch 248
Validation prc-auc = 0.210090
Epoch 249
Loss = 5.0319e-02, PNorm = 86.1021, GNorm = 2.4952, lr_0 = 6.6056e-04
Validation prc-auc = 0.210821
Epoch 250
Validation prc-auc = 0.202453
Epoch 251
Validation prc-auc = 0.186512
Epoch 252
Validation prc-auc = 0.163004
Epoch 253
Validation prc-auc = 0.152421
Epoch 254
Loss = 7.9903e-02, PNorm = 86.2615, GNorm = 3.6345, lr_0 = 6.5491e-04
Validation prc-auc = 0.173417
Epoch 255
Validation prc-auc = 0.218577
Epoch 256
Validation prc-auc = 0.230384
Epoch 257
Validation prc-auc = 0.223807
Epoch 258
Validation prc-auc = 0.227207
Epoch 259
Loss = 4.9485e-02, PNorm = 86.3718, GNorm = 3.3299, lr_0 = 6.4931e-04
Validation prc-auc = 0.243396
Epoch 260
Validation prc-auc = 0.260805
Epoch 261
Validation prc-auc = 0.250583
Epoch 262
Validation prc-auc = 0.217467
Epoch 263
Validation prc-auc = 0.221432
Epoch 264
Loss = 1.1022e-01, PNorm = 86.4658, GNorm = 3.6936, lr_0 = 6.4376e-04
Validation prc-auc = 0.236051
Epoch 265
Validation prc-auc = 0.251555
Epoch 266
Validation prc-auc = 0.254192
Epoch 267
Validation prc-auc = 0.240986
Epoch 268
Validation prc-auc = 0.209035
Epoch 269
Loss = 1.6194e-02, PNorm = 86.5616, GNorm = 2.3370, lr_0 = 6.3826e-04
Validation prc-auc = 0.206001
Epoch 270
Validation prc-auc = 0.215359
Epoch 271
Validation prc-auc = 0.215288
Epoch 272
Validation prc-auc = 0.228315
Epoch 273
Validation prc-auc = 0.230360
Epoch 274
Loss = 6.2087e-02, PNorm = 86.6524, GNorm = 0.3255, lr_0 = 6.3280e-04
Validation prc-auc = 0.192420
Epoch 275
Validation prc-auc = 0.160170
Epoch 276
Validation prc-auc = 0.154123
Epoch 277
Validation prc-auc = 0.155791
Epoch 278
Validation prc-auc = 0.161173
Epoch 279
Loss = 3.6779e-02, PNorm = 86.7412, GNorm = 3.9866, lr_0 = 6.2739e-04
Validation prc-auc = 0.176894
Epoch 280
Validation prc-auc = 0.196243
Epoch 281
Validation prc-auc = 0.208312
Epoch 282
Validation prc-auc = 0.177522
Epoch 283
Validation prc-auc = 0.166236
Epoch 284
Loss = 1.1866e-01, PNorm = 86.8370, GNorm = 5.1420, lr_0 = 6.2203e-04
Validation prc-auc = 0.158152
Epoch 285
Validation prc-auc = 0.157775
Epoch 286
Validation prc-auc = 0.173399
Epoch 287
Validation prc-auc = 0.193023
Epoch 288
Validation prc-auc = 0.209495
Epoch 289
Loss = 2.6579e-02, PNorm = 86.9237, GNorm = 1.9863, lr_0 = 6.1671e-04
Validation prc-auc = 0.213180
Epoch 290
Validation prc-auc = 0.202530
Epoch 291
Validation prc-auc = 0.192236
Epoch 292
Validation prc-auc = 0.182294
Epoch 293
Validation prc-auc = 0.176294
Epoch 294
Loss = 4.6888e-03, PNorm = 87.0037, GNorm = 0.0969, lr_0 = 6.1144e-04
Validation prc-auc = 0.169346
Epoch 295
Validation prc-auc = 0.167034
Epoch 296
Validation prc-auc = 0.176375
Epoch 297
Validation prc-auc = 0.191258
Epoch 298
Validation prc-auc = 0.196585
Epoch 299
Loss = 2.0173e-02, PNorm = 87.0648, GNorm = 1.6720, lr_0 = 6.0621e-04
Validation prc-auc = 0.208109
Model 0 best validation prc-auc = 0.462575 on epoch 6
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.440778
Ensemble test prc-auc = 0.440778
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1800, bias=False)
        (W_h): Linear(in_features=1800, out_features=1800, bias=False)
        (W_o): Linear(in_features=1933, out_features=1800, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2100, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 10,769,401
Moving model to cuda
Epoch 0
Validation prc-auc = 0.154391
Epoch 1
Validation prc-auc = 0.443034
Epoch 2
Validation prc-auc = 0.415445
Epoch 3
Validation prc-auc = 0.391949
Epoch 4
Loss = 1.5466e+00, PNorm = 76.7126, GNorm = 37.6764, lr_0 = 6.5000e-04
Validation prc-auc = 0.480425
Epoch 5
Validation prc-auc = 0.313549
Epoch 6
Validation prc-auc = 0.144082
Epoch 7
Validation prc-auc = 0.181885
Epoch 8
Validation prc-auc = 0.109306
Epoch 9
Loss = 1.5172e+00, PNorm = 76.9309, GNorm = 40.1354, lr_0 = 9.9743e-04
Validation prc-auc = 0.162813
Epoch 10
Validation prc-auc = 0.285719
Epoch 11
Validation prc-auc = 0.176729
Epoch 12
Validation prc-auc = 0.287397
Epoch 13
Validation prc-auc = 0.254109
Epoch 14
Loss = 1.3613e+00, PNorm = 77.1364, GNorm = 17.2514, lr_0 = 9.8890e-04
Validation prc-auc = 0.109382
Epoch 15
Validation prc-auc = 0.143068
Epoch 16
Validation prc-auc = 0.137757
Epoch 17
Validation prc-auc = 0.099522
Epoch 18
Validation prc-auc = 0.238724
Epoch 19
Loss = 1.7700e+00, PNorm = 77.2736, GNorm = 29.5985, lr_0 = 9.8045e-04
Validation prc-auc = 0.231939
Epoch 20
Validation prc-auc = 0.105207
Epoch 21
Validation prc-auc = 0.255706
Epoch 22
Validation prc-auc = 0.249248
Epoch 23
Validation prc-auc = 0.118755
Epoch 24
Loss = 1.4929e+00, PNorm = 77.3663, GNorm = 31.5348, lr_0 = 9.7207e-04
Validation prc-auc = 0.142729
Epoch 25
Validation prc-auc = 0.158748
Epoch 26
Validation prc-auc = 0.120879
Epoch 27
Validation prc-auc = 0.350692
Epoch 28
Validation prc-auc = 0.413939
Epoch 29
Loss = 1.2296e+00, PNorm = 77.4446, GNorm = 25.7908, lr_0 = 9.6376e-04
Validation prc-auc = 0.350261
Epoch 30
Validation prc-auc = 0.327599
Epoch 31
Validation prc-auc = 0.314401
Epoch 32
Validation prc-auc = 0.238081
Epoch 33
Validation prc-auc = 0.209465
Epoch 34
Loss = 1.1800e+00, PNorm = 77.5307, GNorm = 14.7367, lr_0 = 9.5552e-04
Validation prc-auc = 0.211507
Epoch 35
Validation prc-auc = 0.210013
Epoch 36
Validation prc-auc = 0.348705
Epoch 37
Validation prc-auc = 0.372992
Epoch 38
Validation prc-auc = 0.276759
Epoch 39
Loss = 7.4517e-01, PNorm = 77.6095, GNorm = 18.5535, lr_0 = 9.4735e-04
Validation prc-auc = 0.291190
Epoch 40
Validation prc-auc = 0.300065
Epoch 41
Validation prc-auc = 0.297655
Epoch 42
Validation prc-auc = 0.164585
Epoch 43
Validation prc-auc = 0.133274
Epoch 44
Loss = 6.6512e-01, PNorm = 77.7046, GNorm = 12.2559, lr_0 = 9.3925e-04
Validation prc-auc = 0.185249
Epoch 45
Validation prc-auc = 0.215017
Epoch 46
Validation prc-auc = 0.146497
Epoch 47
Validation prc-auc = 0.156124
Epoch 48
Validation prc-auc = 0.145605
Epoch 49
Loss = 5.6002e-01, PNorm = 77.8252, GNorm = 16.6985, lr_0 = 9.3122e-04
Validation prc-auc = 0.123980
Epoch 50
Validation prc-auc = 0.107102
Epoch 51
Validation prc-auc = 0.123766
Epoch 52
Validation prc-auc = 0.138562
Epoch 53
Validation prc-auc = 0.134534
Epoch 54
Loss = 4.8823e-01, PNorm = 78.0021, GNorm = 10.1099, lr_0 = 9.2326e-04
Validation prc-auc = 0.153061
Epoch 55
Validation prc-auc = 0.161398
Epoch 56
Validation prc-auc = 0.159660
Epoch 57
Validation prc-auc = 0.175734
Epoch 58
Validation prc-auc = 0.144045
Epoch 59
Loss = 6.6235e-01, PNorm = 78.1645, GNorm = 24.0368, lr_0 = 9.1537e-04
Validation prc-auc = 0.165583
Epoch 60
Validation prc-auc = 0.214588
Epoch 61
Validation prc-auc = 0.243122
Epoch 62
Validation prc-auc = 0.250976
Epoch 63
Validation prc-auc = 0.228662
Epoch 64
Loss = 3.2957e-01, PNorm = 78.3293, GNorm = 8.8597, lr_0 = 9.0754e-04
Validation prc-auc = 0.229830
Epoch 65
Validation prc-auc = 0.214386
Epoch 66
Validation prc-auc = 0.147011
Epoch 67
Validation prc-auc = 0.131447
Epoch 68
Validation prc-auc = 0.150548
Epoch 69
Loss = 3.7583e-01, PNorm = 78.4835, GNorm = 11.7631, lr_0 = 8.9978e-04
Validation prc-auc = 0.195288
Epoch 70
Validation prc-auc = 0.207384
Epoch 71
Validation prc-auc = 0.205829
Epoch 72
Validation prc-auc = 0.187660
Epoch 73
Validation prc-auc = 0.161180
Epoch 74
Loss = 4.5593e-01, PNorm = 78.6599, GNorm = 6.8863, lr_0 = 8.9209e-04
Validation prc-auc = 0.151315
Epoch 75
Validation prc-auc = 0.148765
Epoch 76
Validation prc-auc = 0.136902
Epoch 77
Validation prc-auc = 0.146207
Epoch 78
Validation prc-auc = 0.214822
Epoch 79
Loss = 3.4543e-01, PNorm = 78.8575, GNorm = 10.1522, lr_0 = 8.8447e-04
Validation prc-auc = 0.217875
Epoch 80
Validation prc-auc = 0.203034
Epoch 81
Validation prc-auc = 0.130450
Epoch 82
Validation prc-auc = 0.115560
Epoch 83
Validation prc-auc = 0.169994
Epoch 84
Loss = 4.1095e-01, PNorm = 79.0354, GNorm = 13.9293, lr_0 = 8.7691e-04
Validation prc-auc = 0.222502
Epoch 85
Validation prc-auc = 0.213100
Epoch 86
Validation prc-auc = 0.161684
Epoch 87
Validation prc-auc = 0.162074
Epoch 88
Validation prc-auc = 0.181387
Epoch 89
Loss = 2.5385e-01, PNorm = 79.2334, GNorm = 8.7143, lr_0 = 8.6941e-04
Validation prc-auc = 0.214896
Epoch 90
Validation prc-auc = 0.183403
Epoch 91
Validation prc-auc = 0.138905
Epoch 92
Validation prc-auc = 0.145097
Epoch 93
Validation prc-auc = 0.171089
Epoch 94
Loss = 4.6560e-01, PNorm = 79.4214, GNorm = 13.9878, lr_0 = 8.6198e-04
Validation prc-auc = 0.179888
Epoch 95
Validation prc-auc = 0.191300
Epoch 96
Validation prc-auc = 0.243313
Epoch 97
Validation prc-auc = 0.244853
Epoch 98
Validation prc-auc = 0.141957
Epoch 99
Loss = 2.7255e-01, PNorm = 79.6765, GNorm = 5.5407, lr_0 = 8.5461e-04
Validation prc-auc = 0.127108
Epoch 100
Validation prc-auc = 0.126955
Epoch 101
Validation prc-auc = 0.133065
Epoch 102
Validation prc-auc = 0.140662
Epoch 103
Validation prc-auc = 0.165469
Epoch 104
Loss = 1.5389e-01, PNorm = 79.9509, GNorm = 8.2151, lr_0 = 8.4730e-04
Validation prc-auc = 0.182866
Epoch 105
Validation prc-auc = 0.199064
Epoch 106
Validation prc-auc = 0.151890
Epoch 107
Validation prc-auc = 0.155228
Epoch 108
Validation prc-auc = 0.169520
Epoch 109
Loss = 3.2029e-01, PNorm = 80.2440, GNorm = 7.9619, lr_0 = 8.4006e-04
Validation prc-auc = 0.129579
Epoch 110
Validation prc-auc = 0.113015
Epoch 111
Validation prc-auc = 0.129560
Epoch 112
Validation prc-auc = 0.147122
Epoch 113
Validation prc-auc = 0.143631
Epoch 114
Loss = 2.2973e-01, PNorm = 80.5277, GNorm = 11.7030, lr_0 = 8.3288e-04
Validation prc-auc = 0.139821
Epoch 115
Validation prc-auc = 0.169163
Epoch 116
Validation prc-auc = 0.220634
Epoch 117
Validation prc-auc = 0.213211
Epoch 118
Validation prc-auc = 0.168640
Epoch 119
Loss = 2.6990e-01, PNorm = 80.7946, GNorm = 3.2166, lr_0 = 8.2576e-04
Validation prc-auc = 0.126727
Epoch 120
Validation prc-auc = 0.119296
Epoch 121
Validation prc-auc = 0.125829
Epoch 122
Validation prc-auc = 0.127472
Epoch 123
Validation prc-auc = 0.124401
Epoch 124
Loss = 1.8265e-01, PNorm = 81.0263, GNorm = 9.0846, lr_0 = 8.1870e-04
Validation prc-auc = 0.137546
Epoch 125
Validation prc-auc = 0.187077
Epoch 126
Validation prc-auc = 0.168263
Epoch 127
Validation prc-auc = 0.158487
Epoch 128
Validation prc-auc = 0.156810
Epoch 129
Loss = 1.1111e-01, PNorm = 81.2864, GNorm = 2.7465, lr_0 = 8.1170e-04
Validation prc-auc = 0.128848
Epoch 130
Validation prc-auc = 0.121062
Epoch 131
Validation prc-auc = 0.106925
Epoch 132
Validation prc-auc = 0.101094
Epoch 133
Validation prc-auc = 0.113364
Epoch 134
Loss = 1.5870e-01, PNorm = 81.5349, GNorm = 7.9386, lr_0 = 8.0476e-04
Validation prc-auc = 0.130220
Epoch 135
Validation prc-auc = 0.132496
Epoch 136
Validation prc-auc = 0.120965
Epoch 137
Validation prc-auc = 0.119360
Epoch 138
Validation prc-auc = 0.127309
Epoch 139
Loss = 1.9683e-01, PNorm = 81.7581, GNorm = 6.1700, lr_0 = 7.9788e-04
Validation prc-auc = 0.131607
Epoch 140
Validation prc-auc = 0.119713
Epoch 141
Validation prc-auc = 0.112486
Epoch 142
Validation prc-auc = 0.111175
Epoch 143
Validation prc-auc = 0.122855
Epoch 144
Loss = 1.3406e-01, PNorm = 81.9552, GNorm = 6.1663, lr_0 = 7.9106e-04
Validation prc-auc = 0.125696
Epoch 145
Validation prc-auc = 0.114906
Epoch 146
Validation prc-auc = 0.109128
Epoch 147
Validation prc-auc = 0.112151
Epoch 148
Validation prc-auc = 0.111008
Epoch 149
Loss = 2.0632e-01, PNorm = 82.1389, GNorm = 6.4887, lr_0 = 7.8430e-04
Validation prc-auc = 0.118726
Epoch 150
Validation prc-auc = 0.123414
Epoch 151
Validation prc-auc = 0.120176
Epoch 152
Validation prc-auc = 0.114084
Epoch 153
Validation prc-auc = 0.123539
Epoch 154
Loss = 3.0895e-01, PNorm = 82.3072, GNorm = 10.5553, lr_0 = 7.7759e-04
Validation prc-auc = 0.138356
Epoch 155
Validation prc-auc = 0.129912
Epoch 156
Validation prc-auc = 0.113185
Epoch 157
Validation prc-auc = 0.112513
Epoch 158
Validation prc-auc = 0.121209
Epoch 159
Loss = 6.3042e-02, PNorm = 82.5076, GNorm = 2.7942, lr_0 = 7.7095e-04
Validation prc-auc = 0.136245
Epoch 160
Validation prc-auc = 0.146010
Epoch 161
Validation prc-auc = 0.160821
Epoch 162
Validation prc-auc = 0.194942
Epoch 163
Validation prc-auc = 0.184577
Epoch 164
Loss = 4.6743e-02, PNorm = 82.7133, GNorm = 1.6729, lr_0 = 7.6436e-04
Validation prc-auc = 0.156137
Epoch 165
Validation prc-auc = 0.156925
Epoch 166
Validation prc-auc = 0.168155
Epoch 167
Validation prc-auc = 0.153875
Epoch 168
Validation prc-auc = 0.147372
Epoch 169
Loss = 7.7214e-02, PNorm = 82.8773, GNorm = 6.9365, lr_0 = 7.5782e-04
Validation prc-auc = 0.144011
Epoch 170
Validation prc-auc = 0.138855
Epoch 171
Validation prc-auc = 0.140402
Epoch 172
Validation prc-auc = 0.141776
Epoch 173
Validation prc-auc = 0.152717
Epoch 174
Loss = 6.6961e-02, PNorm = 83.0477, GNorm = 0.8884, lr_0 = 7.5134e-04
Validation prc-auc = 0.150863
Epoch 175
Validation prc-auc = 0.160548
Epoch 176
Validation prc-auc = 0.167212
Epoch 177
Validation prc-auc = 0.162960
Epoch 178
Validation prc-auc = 0.152222
Epoch 179
Loss = 1.7120e-01, PNorm = 83.2081, GNorm = 3.7860, lr_0 = 7.4492e-04
Validation prc-auc = 0.148309
Epoch 180
Validation prc-auc = 0.150852
Epoch 181
Validation prc-auc = 0.144780
Epoch 182
Validation prc-auc = 0.117748
Epoch 183
Validation prc-auc = 0.128133
Epoch 184
Loss = 1.1196e-01, PNorm = 83.3889, GNorm = 6.3942, lr_0 = 7.3855e-04
Validation prc-auc = 0.135068
Epoch 185
Validation prc-auc = 0.138336
Epoch 186
Validation prc-auc = 0.134368
Epoch 187
Validation prc-auc = 0.139240
Epoch 188
Validation prc-auc = 0.163920
Epoch 189
Loss = 9.7597e-02, PNorm = 83.6201, GNorm = 4.7954, lr_0 = 7.3224e-04
Validation prc-auc = 0.180438
Epoch 190
Validation prc-auc = 0.170509
Epoch 191
Validation prc-auc = 0.172236
Epoch 192
Validation prc-auc = 0.186169
Epoch 193
Validation prc-auc = 0.173729
Epoch 194
Loss = 4.9755e-02, PNorm = 83.8159, GNorm = 1.8137, lr_0 = 7.2598e-04
Validation prc-auc = 0.173397
Epoch 195
Validation prc-auc = 0.159586
Epoch 196
Validation prc-auc = 0.156425
Epoch 197
Validation prc-auc = 0.145999
Epoch 198
Validation prc-auc = 0.145728
Epoch 199
Loss = 7.9268e-02, PNorm = 84.0170, GNorm = 2.9231, lr_0 = 7.1977e-04
Validation prc-auc = 0.137594
Epoch 200
Validation prc-auc = 0.139382
Epoch 201
Validation prc-auc = 0.142624
Epoch 202
Validation prc-auc = 0.147708
Epoch 203
Validation prc-auc = 0.163621
Epoch 204
Loss = 1.0189e-02, PNorm = 84.1870, GNorm = 0.5373, lr_0 = 7.1362e-04
Validation prc-auc = 0.161331
Epoch 205
Validation prc-auc = 0.147084
Epoch 206
Validation prc-auc = 0.146352
Epoch 207
Validation prc-auc = 0.156900
Epoch 208
Validation prc-auc = 0.167248
Epoch 209
Loss = 9.3925e-02, PNorm = 84.3102, GNorm = 6.7471, lr_0 = 7.0752e-04
Validation prc-auc = 0.168656
Epoch 210
Validation prc-auc = 0.164405
Epoch 211
Validation prc-auc = 0.172685
Epoch 212
Validation prc-auc = 0.199250
Epoch 213
Validation prc-auc = 0.199630
Epoch 214
Loss = 1.0982e-01, PNorm = 84.4460, GNorm = 0.7488, lr_0 = 7.0147e-04
Validation prc-auc = 0.182170
Epoch 215
Validation prc-auc = 0.156235
Epoch 216
Validation prc-auc = 0.152594
Epoch 217
Validation prc-auc = 0.138464
Epoch 218
Validation prc-auc = 0.129498
Epoch 219
Loss = 8.9959e-02, PNorm = 84.6389, GNorm = 3.1735, lr_0 = 6.9548e-04
Validation prc-auc = 0.137087
Epoch 220
Validation prc-auc = 0.143870
Epoch 221
Validation prc-auc = 0.148549
Epoch 222
Validation prc-auc = 0.150315
Epoch 223
Validation prc-auc = 0.156045
Epoch 224
Loss = 9.2961e-02, PNorm = 84.8212, GNorm = 3.4778, lr_0 = 6.8953e-04
Validation prc-auc = 0.177570
Epoch 225
Validation prc-auc = 0.194537
Epoch 226
Validation prc-auc = 0.203872
Epoch 227
Validation prc-auc = 0.182376
Epoch 228
Validation prc-auc = 0.155738
Epoch 229
Loss = 3.6617e-02, PNorm = 84.9635, GNorm = 2.9720, lr_0 = 6.8364e-04
Validation prc-auc = 0.142693
Epoch 230
Validation prc-auc = 0.139649
Epoch 231
Validation prc-auc = 0.141188
Epoch 232
Validation prc-auc = 0.146699
Epoch 233
Validation prc-auc = 0.157157
Epoch 234
Loss = 1.4240e-02, PNorm = 85.0969, GNorm = 0.9828, lr_0 = 6.7779e-04
Validation prc-auc = 0.160174
Epoch 235
Validation prc-auc = 0.156283
Epoch 236
Validation prc-auc = 0.145834
Epoch 237
Validation prc-auc = 0.144208
Epoch 238
Validation prc-auc = 0.154204
Epoch 239
Loss = 1.9429e-02, PNorm = 85.2235, GNorm = 1.4604, lr_0 = 6.7200e-04
Validation prc-auc = 0.175918
Epoch 240
Validation prc-auc = 0.173284
Epoch 241
Validation prc-auc = 0.161833
Epoch 242
Validation prc-auc = 0.165747
Epoch 243
Validation prc-auc = 0.162488
Epoch 244
Loss = 2.4218e-02, PNorm = 85.3843, GNorm = 2.7140, lr_0 = 6.6625e-04
Validation prc-auc = 0.148375
Epoch 245
Validation prc-auc = 0.136834
Epoch 246
Validation prc-auc = 0.140062
Epoch 247
Validation prc-auc = 0.157543
Epoch 248
Validation prc-auc = 0.170928
Epoch 249
Loss = 6.9629e-02, PNorm = 85.5454, GNorm = 3.2779, lr_0 = 6.6056e-04
Validation prc-auc = 0.170219
Epoch 250
Validation prc-auc = 0.165749
Epoch 251
Validation prc-auc = 0.148413
Epoch 252
Validation prc-auc = 0.150735
Epoch 253
Validation prc-auc = 0.149534
Epoch 254
Loss = 5.6272e-02, PNorm = 85.7156, GNorm = 3.3748, lr_0 = 6.5491e-04
Validation prc-auc = 0.141463
Epoch 255
Validation prc-auc = 0.130693
Epoch 256
Validation prc-auc = 0.127948
Epoch 257
Validation prc-auc = 0.135178
Epoch 258
Validation prc-auc = 0.143537
Epoch 259
Loss = 3.5574e-02, PNorm = 85.8713, GNorm = 1.3697, lr_0 = 6.4931e-04
Validation prc-auc = 0.175487
Epoch 260
Validation prc-auc = 0.196485
Epoch 261
Validation prc-auc = 0.192098
Epoch 262
Validation prc-auc = 0.177182
Epoch 263
Validation prc-auc = 0.172472
Epoch 264
Loss = 9.9464e-03, PNorm = 85.9929, GNorm = 1.5991, lr_0 = 6.4376e-04
Validation prc-auc = 0.164027
Epoch 265
Validation prc-auc = 0.163946
Epoch 266
Validation prc-auc = 0.167968
Epoch 267
Validation prc-auc = 0.171092
Epoch 268
Validation prc-auc = 0.170778
Epoch 269
Loss = 1.8654e-02, PNorm = 86.0830, GNorm = 0.5213, lr_0 = 6.3826e-04
Validation prc-auc = 0.169479
Epoch 270
Validation prc-auc = 0.161662
Epoch 271
Validation prc-auc = 0.159917
Epoch 272
Validation prc-auc = 0.158510
Epoch 273
Validation prc-auc = 0.151904
Epoch 274
Loss = 3.6716e-02, PNorm = 86.2009, GNorm = 0.1333, lr_0 = 6.3280e-04
Validation prc-auc = 0.140321
Epoch 275
Validation prc-auc = 0.138387
Epoch 276
Validation prc-auc = 0.138428
Epoch 277
Validation prc-auc = 0.152458
Epoch 278
Validation prc-auc = 0.171789
Epoch 279
Loss = 4.0819e-03, PNorm = 86.2944, GNorm = 0.7141, lr_0 = 6.2739e-04
Validation prc-auc = 0.188100
Epoch 280
Validation prc-auc = 0.190209
Epoch 281
Validation prc-auc = 0.195061
Epoch 282
Validation prc-auc = 0.170962
Epoch 283
Validation prc-auc = 0.155263
Epoch 284
Loss = 1.3903e-02, PNorm = 86.4029, GNorm = 1.4480, lr_0 = 6.2203e-04
Validation prc-auc = 0.152575
Epoch 285
Validation prc-auc = 0.149814
Epoch 286
Validation prc-auc = 0.160259
Epoch 287
Validation prc-auc = 0.181308
Epoch 288
Validation prc-auc = 0.195956
Epoch 289
Loss = 4.7235e-02, PNorm = 86.4728, GNorm = 2.6997, lr_0 = 6.1671e-04
Validation prc-auc = 0.191193
Epoch 290
Validation prc-auc = 0.181679
Epoch 291
Validation prc-auc = 0.167026
Epoch 292
Validation prc-auc = 0.173996
Epoch 293
Validation prc-auc = 0.194969
Epoch 294
Loss = 2.9289e-02, PNorm = 86.5529, GNorm = 3.0820, lr_0 = 6.1144e-04
Validation prc-auc = 0.198781
Epoch 295
Validation prc-auc = 0.197046
Epoch 296
Validation prc-auc = 0.181373
Epoch 297
Validation prc-auc = 0.171713
Epoch 298
Validation prc-auc = 0.153904
Epoch 299
Loss = 2.1583e-02, PNorm = 86.6689, GNorm = 1.3655, lr_0 = 6.0621e-04
Validation prc-auc = 0.159950
Model 0 best validation prc-auc = 0.480425 on epoch 4
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.488544
Ensemble test prc-auc = 0.488544
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1800, bias=False)
        (W_h): Linear(in_features=1800, out_features=1800, bias=False)
        (W_o): Linear(in_features=1933, out_features=1800, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2100, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 10,769,401
Moving model to cuda
Epoch 0
Validation prc-auc = 0.278519
Epoch 1
Validation prc-auc = 0.424262
Epoch 2
Validation prc-auc = 0.369156
Epoch 3
Validation prc-auc = 0.463411
Epoch 4
Loss = 1.2850e+00, PNorm = 76.7102, GNorm = 25.7682, lr_0 = 6.5000e-04
Validation prc-auc = 0.383171
Epoch 5
Validation prc-auc = 0.481503
Epoch 6
Validation prc-auc = 0.343285
Epoch 7
Validation prc-auc = 0.249208
Epoch 8
Validation prc-auc = 0.340568
Epoch 9
Loss = 2.0408e+00, PNorm = 76.9177, GNorm = 19.4050, lr_0 = 9.9743e-04
Validation prc-auc = 0.368676
Epoch 10
Validation prc-auc = 0.431993
Epoch 11
Validation prc-auc = 0.385764
Epoch 12
Validation prc-auc = 0.270495
Epoch 13
Validation prc-auc = 0.126033
Epoch 14
Loss = 1.3369e+00, PNorm = 77.1295, GNorm = 40.4678, lr_0 = 9.8890e-04
Validation prc-auc = 0.129969
Epoch 15
Validation prc-auc = 0.219624
Epoch 16
Validation prc-auc = 0.211437
Epoch 17
Validation prc-auc = 0.388818
Epoch 18
Validation prc-auc = 0.394478
Epoch 19
Loss = 1.6294e+00, PNorm = 77.2836, GNorm = 21.6742, lr_0 = 9.8045e-04
Validation prc-auc = 0.349984
Epoch 20
Validation prc-auc = 0.284237
Epoch 21
Validation prc-auc = 0.222271
Epoch 22
Validation prc-auc = 0.194034
Epoch 23
Validation prc-auc = 0.176302
Epoch 24
Loss = 1.2854e+00, PNorm = 77.3956, GNorm = 17.4736, lr_0 = 9.7207e-04
Validation prc-auc = 0.166946
Epoch 25
Validation prc-auc = 0.181201
Epoch 26
Validation prc-auc = 0.186018
Epoch 27
Validation prc-auc = 0.144069
Epoch 28
Validation prc-auc = 0.205685
Epoch 29
Loss = 7.8636e-01, PNorm = 77.4822, GNorm = 36.8706, lr_0 = 9.6376e-04
Validation prc-auc = 0.196080
Epoch 30
Validation prc-auc = 0.163642
Epoch 31
Validation prc-auc = 0.263381
Epoch 32
Validation prc-auc = 0.275709
Epoch 33
Validation prc-auc = 0.200041
Epoch 34
Loss = 6.1673e-01, PNorm = 77.5965, GNorm = 33.2731, lr_0 = 9.5552e-04
Validation prc-auc = 0.115707
Epoch 35
Validation prc-auc = 0.182688
Epoch 36
Validation prc-auc = 0.197167
Epoch 37
Validation prc-auc = 0.124960
Epoch 38
Validation prc-auc = 0.132332
Epoch 39
Loss = 9.4396e-01, PNorm = 77.7276, GNorm = 16.0653, lr_0 = 9.4735e-04
Validation prc-auc = 0.133255
Epoch 40
Validation prc-auc = 0.140079
Epoch 41
Validation prc-auc = 0.148838
Epoch 42
Validation prc-auc = 0.237164
Epoch 43
Validation prc-auc = 0.248645
Epoch 44
Loss = 9.5513e-01, PNorm = 77.8467, GNorm = 8.1830, lr_0 = 9.3925e-04
Validation prc-auc = 0.222540
Epoch 45
Validation prc-auc = 0.206168
Epoch 46
Validation prc-auc = 0.138142
Epoch 47
Validation prc-auc = 0.097209
Epoch 48
Validation prc-auc = 0.088634
Epoch 49
Loss = 7.4254e-01, PNorm = 77.9637, GNorm = 20.9330, lr_0 = 9.3122e-04
Validation prc-auc = 0.111678
Epoch 50
Validation prc-auc = 0.138821
Epoch 51
Validation prc-auc = 0.169428
Epoch 52
Validation prc-auc = 0.196597
Epoch 53
Validation prc-auc = 0.217127
Epoch 54
Loss = 6.0665e-01, PNorm = 78.1039, GNorm = 13.1644, lr_0 = 9.2326e-04
Validation prc-auc = 0.202403
Epoch 55
Validation prc-auc = 0.138097
Epoch 56
Validation prc-auc = 0.102919
Epoch 57
Validation prc-auc = 0.101560
Epoch 58
Validation prc-auc = 0.101984
Epoch 59
Loss = 5.8764e-01, PNorm = 78.3297, GNorm = 12.9768, lr_0 = 9.1537e-04
Validation prc-auc = 0.103557
Epoch 60
Validation prc-auc = 0.108849
Epoch 61
Validation prc-auc = 0.117259
Epoch 62
Validation prc-auc = 0.134451
Epoch 63
Validation prc-auc = 0.176045
Epoch 64
Loss = 3.9770e-01, PNorm = 78.5490, GNorm = 7.3022, lr_0 = 9.0754e-04
Validation prc-auc = 0.216646
Epoch 65
Validation prc-auc = 0.218409
Epoch 66
Validation prc-auc = 0.203676
Epoch 67
Validation prc-auc = 0.171358
Epoch 68
Validation prc-auc = 0.128336
Epoch 69
Loss = 4.3377e-01, PNorm = 78.7551, GNorm = 15.6993, lr_0 = 8.9978e-04
Validation prc-auc = 0.107807
Epoch 70
Validation prc-auc = 0.120558
Epoch 71
Validation prc-auc = 0.148767
Epoch 72
Validation prc-auc = 0.166280
Epoch 73
Validation prc-auc = 0.183644
Epoch 74
Loss = 6.3978e-01, PNorm = 78.9965, GNorm = 15.7927, lr_0 = 8.9209e-04
Validation prc-auc = 0.216344
Epoch 75
Validation prc-auc = 0.221270
Epoch 76
Validation prc-auc = 0.177281
Epoch 77
Validation prc-auc = 0.126559
Epoch 78
Validation prc-auc = 0.144077
Epoch 79
Loss = 1.9795e-01, PNorm = 79.2197, GNorm = 6.8431, lr_0 = 8.8447e-04
Validation prc-auc = 0.189112
Epoch 80
Validation prc-auc = 0.189301
Epoch 81
Validation prc-auc = 0.148015
Epoch 82
Validation prc-auc = 0.132513
Epoch 83
Validation prc-auc = 0.141822
Epoch 84
Loss = 3.0492e-01, PNorm = 79.4308, GNorm = 13.5246, lr_0 = 8.7691e-04
Validation prc-auc = 0.154509
Epoch 85
Validation prc-auc = 0.205784
Epoch 86
Validation prc-auc = 0.197368
Epoch 87
Validation prc-auc = 0.221033
Epoch 88
Validation prc-auc = 0.271578
Epoch 89
Loss = 2.8967e-01, PNorm = 79.6543, GNorm = 7.0143, lr_0 = 8.6941e-04
Validation prc-auc = 0.276132
Epoch 90
Validation prc-auc = 0.270117
Epoch 91
Validation prc-auc = 0.267229
Epoch 92
Validation prc-auc = 0.235886
Epoch 93
Validation prc-auc = 0.242659
Epoch 94
Loss = 2.9143e-01, PNorm = 79.8511, GNorm = 4.3583, lr_0 = 8.6198e-04
Validation prc-auc = 0.236516
Epoch 95
Validation prc-auc = 0.189266
Epoch 96
Validation prc-auc = 0.180413
Epoch 97
Validation prc-auc = 0.167680
Epoch 98
Validation prc-auc = 0.171939
Epoch 99
Loss = 2.6583e-01, PNorm = 80.0425, GNorm = 6.0198, lr_0 = 8.5461e-04
Validation prc-auc = 0.175955
Epoch 100
Validation prc-auc = 0.171086
Epoch 101
Validation prc-auc = 0.174714
Epoch 102
Validation prc-auc = 0.185427
Epoch 103
Validation prc-auc = 0.199293
Epoch 104
Loss = 2.4190e-01, PNorm = 80.2704, GNorm = 5.4133, lr_0 = 8.4730e-04
Validation prc-auc = 0.181197
Epoch 105
Validation prc-auc = 0.150795
Epoch 106
Validation prc-auc = 0.152699
Epoch 107
Validation prc-auc = 0.163798
Epoch 108
Validation prc-auc = 0.145589
Epoch 109
Loss = 2.6075e-01, PNorm = 80.5254, GNorm = 6.8350, lr_0 = 8.4006e-04
Validation prc-auc = 0.154141
Epoch 110
Validation prc-auc = 0.179244
Epoch 111
Validation prc-auc = 0.212054
Epoch 112
Validation prc-auc = 0.222276
Epoch 113
Validation prc-auc = 0.167813
Epoch 114
Loss = 2.2444e-01, PNorm = 80.8183, GNorm = 3.8272, lr_0 = 8.3288e-04
Validation prc-auc = 0.160495
Epoch 115
Validation prc-auc = 0.154356
Epoch 116
Validation prc-auc = 0.161971
Epoch 117
Validation prc-auc = 0.157747
Epoch 118
Validation prc-auc = 0.166971
Epoch 119
Loss = 1.3448e-01, PNorm = 81.0958, GNorm = 3.8252, lr_0 = 8.2576e-04
Validation prc-auc = 0.196747
Epoch 120
Validation prc-auc = 0.228906
Epoch 121
Validation prc-auc = 0.226634
Epoch 122
Validation prc-auc = 0.217664
Epoch 123
Validation prc-auc = 0.194609
Epoch 124
Loss = 1.5687e-01, PNorm = 81.3616, GNorm = 2.2292, lr_0 = 8.1870e-04
Validation prc-auc = 0.203449
Epoch 125
Validation prc-auc = 0.210269
Epoch 126
Validation prc-auc = 0.210352
Epoch 127
Validation prc-auc = 0.196682
Epoch 128
Validation prc-auc = 0.198758
Epoch 129
Loss = 7.8795e-02, PNorm = 81.5753, GNorm = 3.3598, lr_0 = 8.1170e-04
Validation prc-auc = 0.193118
Epoch 130
Validation prc-auc = 0.167539
Epoch 131
Validation prc-auc = 0.142113
Epoch 132
Validation prc-auc = 0.131052
Epoch 133
Validation prc-auc = 0.152758
Epoch 134
Loss = 1.2951e-01, PNorm = 81.8104, GNorm = 5.2489, lr_0 = 8.0476e-04
Validation prc-auc = 0.202798
Epoch 135
Validation prc-auc = 0.241474
Epoch 136
Validation prc-auc = 0.231955
Epoch 137
Validation prc-auc = 0.208810
Epoch 138
Validation prc-auc = 0.189876
Epoch 139
Loss = 1.0761e-01, PNorm = 82.0805, GNorm = 3.4092, lr_0 = 7.9788e-04
Validation prc-auc = 0.177389
Epoch 140
Validation prc-auc = 0.163170
Epoch 141
Validation prc-auc = 0.165248
Epoch 142
Validation prc-auc = 0.168204
Epoch 143
Validation prc-auc = 0.164467
Epoch 144
Loss = 1.3164e-01, PNorm = 82.3083, GNorm = 3.2678, lr_0 = 7.9106e-04
Validation prc-auc = 0.167170
Epoch 145
Validation prc-auc = 0.166566
Epoch 146
Validation prc-auc = 0.174552
Epoch 147
Validation prc-auc = 0.175955
Epoch 148
Validation prc-auc = 0.180196
Epoch 149
Loss = 1.2003e-01, PNorm = 82.5254, GNorm = 3.8001, lr_0 = 7.8430e-04
Validation prc-auc = 0.175510
Epoch 150
Validation prc-auc = 0.161810
Epoch 151
Validation prc-auc = 0.142502
Epoch 152
Validation prc-auc = 0.142667
Epoch 153
Validation prc-auc = 0.142571
Epoch 154
Loss = 7.6958e-02, PNorm = 82.7509, GNorm = 3.1567, lr_0 = 7.7759e-04
Validation prc-auc = 0.135208
Epoch 155
Validation prc-auc = 0.129622
Epoch 156
Validation prc-auc = 0.137768
Epoch 157
Validation prc-auc = 0.191827
Epoch 158
Validation prc-auc = 0.206913
Epoch 159
Loss = 1.9125e-01, PNorm = 82.9867, GNorm = 9.5995, lr_0 = 7.7095e-04
Validation prc-auc = 0.182443
Epoch 160
Validation prc-auc = 0.153578
Epoch 161
Validation prc-auc = 0.137581
Epoch 162
Validation prc-auc = 0.145290
Epoch 163
Validation prc-auc = 0.156124
Epoch 164
Loss = 1.1714e-01, PNorm = 83.2441, GNorm = 3.5823, lr_0 = 7.6436e-04
Validation prc-auc = 0.147173
Epoch 165
Validation prc-auc = 0.148286
Epoch 166
Validation prc-auc = 0.171798
Epoch 167
Validation prc-auc = 0.172602
Epoch 168
Validation prc-auc = 0.164746
Epoch 169
Loss = 1.2806e-01, PNorm = 83.4757, GNorm = 4.5991, lr_0 = 7.5782e-04
Validation prc-auc = 0.162456
Epoch 170
Validation prc-auc = 0.173903
Epoch 171
Validation prc-auc = 0.181016
Epoch 172
Validation prc-auc = 0.188891
Epoch 173
Validation prc-auc = 0.194082
Epoch 174
Loss = 1.4408e-01, PNorm = 83.6505, GNorm = 7.1347, lr_0 = 7.5134e-04
Validation prc-auc = 0.179021
Epoch 175
Validation prc-auc = 0.147713
Epoch 176
Validation prc-auc = 0.136689
Epoch 177
Validation prc-auc = 0.134058
Epoch 178
Validation prc-auc = 0.143008
Epoch 179
Loss = 1.1308e-01, PNorm = 83.8203, GNorm = 7.7782, lr_0 = 7.4492e-04
Validation prc-auc = 0.160347
Epoch 180
Validation prc-auc = 0.160335
Epoch 181
Validation prc-auc = 0.158928
Epoch 182
Validation prc-auc = 0.156590
Epoch 183
Validation prc-auc = 0.160197
Epoch 184
Loss = 2.7239e-02, PNorm = 84.0087, GNorm = 3.2215, lr_0 = 7.3855e-04
Validation prc-auc = 0.163629
Epoch 185
Validation prc-auc = 0.163268
Epoch 186
Validation prc-auc = 0.163735
Epoch 187
Validation prc-auc = 0.169190
Epoch 188
Validation prc-auc = 0.164441
Epoch 189
Loss = 9.8153e-02, PNorm = 84.1537, GNorm = 1.3195, lr_0 = 7.3224e-04
Validation prc-auc = 0.165443
Epoch 190
Validation prc-auc = 0.166635
Epoch 191
Validation prc-auc = 0.158932
Epoch 192
Validation prc-auc = 0.150071
Epoch 193
Validation prc-auc = 0.152192
Epoch 194
Loss = 7.4542e-02, PNorm = 84.3134, GNorm = 5.1130, lr_0 = 7.2598e-04
Validation prc-auc = 0.161452
Epoch 195
Validation prc-auc = 0.181229
Epoch 196
Validation prc-auc = 0.180327
Epoch 197
Validation prc-auc = 0.177041
Epoch 198
Validation prc-auc = 0.169308
Epoch 199
Loss = 1.0391e-01, PNorm = 84.4600, GNorm = 3.6730, lr_0 = 7.1977e-04
Validation prc-auc = 0.168666
Epoch 200
Validation prc-auc = 0.178062
Epoch 201
Validation prc-auc = 0.180976
Epoch 202
Validation prc-auc = 0.184754
Epoch 203
Validation prc-auc = 0.176380
Epoch 204
Loss = 6.8969e-02, PNorm = 84.5990, GNorm = 3.9190, lr_0 = 7.1362e-04
Validation prc-auc = 0.174328
Epoch 205
Validation prc-auc = 0.176515
Epoch 206
Validation prc-auc = 0.173823
Epoch 207
Validation prc-auc = 0.166039
Epoch 208
Validation prc-auc = 0.172564
Epoch 209
Loss = 3.6198e-02, PNorm = 84.7267, GNorm = 1.6679, lr_0 = 7.0752e-04
Validation prc-auc = 0.173923
Epoch 210
Validation prc-auc = 0.175393
Epoch 211
Validation prc-auc = 0.172639
Epoch 212
Validation prc-auc = 0.164021
Epoch 213
Validation prc-auc = 0.156985
Epoch 214
Loss = 7.1673e-02, PNorm = 84.8481, GNorm = 3.5486, lr_0 = 7.0147e-04
Validation prc-auc = 0.154914
Epoch 215
Validation prc-auc = 0.165025
Epoch 216
Validation prc-auc = 0.185753
Epoch 217
Validation prc-auc = 0.193094
Epoch 218
Validation prc-auc = 0.192629
Epoch 219
Loss = 5.6726e-02, PNorm = 84.9779, GNorm = 2.0633, lr_0 = 6.9548e-04
Validation prc-auc = 0.196570
Epoch 220
Validation prc-auc = 0.197048
Epoch 221
Validation prc-auc = 0.176052
Epoch 222
Validation prc-auc = 0.160015
Epoch 223
Validation prc-auc = 0.159298
Epoch 224
Loss = 9.5269e-02, PNorm = 85.1023, GNorm = 6.4642, lr_0 = 6.8953e-04
Validation prc-auc = 0.161880
Epoch 225
Validation prc-auc = 0.164488
Epoch 226
Validation prc-auc = 0.177228
Epoch 227
Validation prc-auc = 0.184941
Epoch 228
Validation prc-auc = 0.187369
Epoch 229
Loss = 2.6947e-02, PNorm = 85.2499, GNorm = 0.7311, lr_0 = 6.8364e-04
Validation prc-auc = 0.190692
Epoch 230
Validation prc-auc = 0.190222
Epoch 231
Validation prc-auc = 0.185407
Epoch 232
Validation prc-auc = 0.177661
Epoch 233
Validation prc-auc = 0.176637
Epoch 234
Loss = 1.4060e-02, PNorm = 85.3834, GNorm = 1.5582, lr_0 = 6.7779e-04
Validation prc-auc = 0.172100
Epoch 235
Validation prc-auc = 0.169724
Epoch 236
Validation prc-auc = 0.171076
Epoch 237
Validation prc-auc = 0.169627
Epoch 238
Validation prc-auc = 0.170642
Epoch 239
Loss = 5.3860e-02, PNorm = 85.4925, GNorm = 2.7901, lr_0 = 6.7200e-04
Validation prc-auc = 0.174867
Epoch 240
Validation prc-auc = 0.179727
Epoch 241
Validation prc-auc = 0.169375
Epoch 242
Validation prc-auc = 0.159812
Epoch 243
Validation prc-auc = 0.155686
Epoch 244
Loss = 7.8044e-02, PNorm = 85.6102, GNorm = 4.9740, lr_0 = 6.6625e-04
Validation prc-auc = 0.155357
Epoch 245
Validation prc-auc = 0.164392
Epoch 246
Validation prc-auc = 0.175164
Epoch 247
Validation prc-auc = 0.173291
Epoch 248
Validation prc-auc = 0.170173
Epoch 249
Loss = 2.1738e-02, PNorm = 85.7405, GNorm = 1.8081, lr_0 = 6.6056e-04
Validation prc-auc = 0.171423
Epoch 250
Validation prc-auc = 0.184972
Epoch 251
Validation prc-auc = 0.193406
Epoch 252
Validation prc-auc = 0.203760
Epoch 253
Validation prc-auc = 0.202822
Epoch 254
Loss = 2.3040e-02, PNorm = 85.8640, GNorm = 1.9999, lr_0 = 6.5491e-04
Validation prc-auc = 0.195509
Epoch 255
Validation prc-auc = 0.185392
Epoch 256
Validation prc-auc = 0.176586
Epoch 257
Validation prc-auc = 0.197543
Epoch 258
Validation prc-auc = 0.203386
Epoch 259
Loss = 7.4102e-02, PNorm = 86.0050, GNorm = 6.4482, lr_0 = 6.4931e-04
Validation prc-auc = 0.195428
Epoch 260
Validation prc-auc = 0.168206
Epoch 261
Validation prc-auc = 0.152977
Epoch 262
Validation prc-auc = 0.143113
Epoch 263
Validation prc-auc = 0.153970
Epoch 264
Loss = 2.2323e-02, PNorm = 86.2061, GNorm = 2.0614, lr_0 = 6.4376e-04
Validation prc-auc = 0.166919
Epoch 265
Validation prc-auc = 0.170320
Epoch 266
Validation prc-auc = 0.161492
Epoch 267
Validation prc-auc = 0.157384
Epoch 268
Validation prc-auc = 0.171265
Epoch 269
Loss = 1.8340e-02, PNorm = 86.3982, GNorm = 1.7485, lr_0 = 6.3826e-04
Validation prc-auc = 0.185226
Epoch 270
Validation prc-auc = 0.189421
Epoch 271
Validation prc-auc = 0.196206
Epoch 272
Validation prc-auc = 0.201224
Epoch 273
Validation prc-auc = 0.211456
Epoch 274
Loss = 3.6176e-02, PNorm = 86.5296, GNorm = 3.2949, lr_0 = 6.3280e-04
Validation prc-auc = 0.209648
Epoch 275
Validation prc-auc = 0.200919
Epoch 276
Validation prc-auc = 0.195278
Epoch 277
Validation prc-auc = 0.189692
Epoch 278
Validation prc-auc = 0.186408
Epoch 279
Loss = 1.5162e-02, PNorm = 86.6032, GNorm = 0.2453, lr_0 = 6.2739e-04
Validation prc-auc = 0.184392
Epoch 280
Validation prc-auc = 0.184420
Epoch 281
Validation prc-auc = 0.183468
Epoch 282
Validation prc-auc = 0.182291
Epoch 283
Validation prc-auc = 0.179143
Epoch 284
Loss = 8.8357e-03, PNorm = 86.6583, GNorm = 0.6087, lr_0 = 6.2203e-04
Validation prc-auc = 0.180574
Epoch 285
Validation prc-auc = 0.195841
Epoch 286
Validation prc-auc = 0.203263
Epoch 287
Validation prc-auc = 0.211351
Epoch 288
Validation prc-auc = 0.215607
Epoch 289
Loss = 2.3239e-02, PNorm = 86.7265, GNorm = 4.0093, lr_0 = 6.1671e-04
Validation prc-auc = 0.215610
Epoch 290
Validation prc-auc = 0.213569
Epoch 291
Validation prc-auc = 0.201842
Epoch 292
Validation prc-auc = 0.191148
Epoch 293
Validation prc-auc = 0.180069
Epoch 294
Loss = 2.8280e-02, PNorm = 86.8039, GNorm = 1.6668, lr_0 = 6.1144e-04
Validation prc-auc = 0.182936
Epoch 295
Validation prc-auc = 0.186141
Epoch 296
Validation prc-auc = 0.197985
Epoch 297
Validation prc-auc = 0.197357
Epoch 298
Validation prc-auc = 0.203640
Epoch 299
Loss = 8.9371e-03, PNorm = 86.8839, GNorm = 1.2893, lr_0 = 6.0621e-04
Validation prc-auc = 0.203794
Model 0 best validation prc-auc = 0.481503 on epoch 5
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.482341
Ensemble test prc-auc = 0.482341
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1800, bias=False)
        (W_h): Linear(in_features=1800, out_features=1800, bias=False)
        (W_o): Linear(in_features=1933, out_features=1800, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2100, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 10,769,401
Moving model to cuda
Epoch 0
Validation prc-auc = 0.159559
Epoch 1
Validation prc-auc = 0.451858
Epoch 2
Validation prc-auc = 0.420572
Epoch 3
Validation prc-auc = 0.352957
Epoch 4
Loss = 1.8267e+00, PNorm = 76.7096, GNorm = 26.5738, lr_0 = 6.5000e-04
Validation prc-auc = 0.460348
Epoch 5
Validation prc-auc = 0.370703
Epoch 6
Validation prc-auc = 0.332959
Epoch 7
Validation prc-auc = 0.367288
Epoch 8
Validation prc-auc = 0.281610
Epoch 9
Loss = 1.5402e+00, PNorm = 76.9299, GNorm = 55.8758, lr_0 = 9.9743e-04
Validation prc-auc = 0.289831
Epoch 10
Validation prc-auc = 0.262533
Epoch 11
Validation prc-auc = 0.146903
Epoch 12
Validation prc-auc = 0.204822
Epoch 13
Validation prc-auc = 0.189438
Epoch 14
Loss = 1.1813e+00, PNorm = 77.1427, GNorm = 19.6343, lr_0 = 9.8890e-04
Validation prc-auc = 0.120710
Epoch 15
Validation prc-auc = 0.135096
Epoch 16
Validation prc-auc = 0.158364
Epoch 17
Validation prc-auc = 0.128847
Epoch 18
Validation prc-auc = 0.169954
Epoch 19
Loss = 1.1456e+00, PNorm = 77.2914, GNorm = 21.0317, lr_0 = 9.8045e-04
Validation prc-auc = 0.243167
Epoch 20
Validation prc-auc = 0.302682
Epoch 21
Validation prc-auc = 0.364775
Epoch 22
Validation prc-auc = 0.358283
Epoch 23
Validation prc-auc = 0.315756
Epoch 24
Loss = 1.2884e+00, PNorm = 77.4056, GNorm = 23.5103, lr_0 = 9.7207e-04
Validation prc-auc = 0.247391
Epoch 25
Validation prc-auc = 0.233103
Epoch 26
Validation prc-auc = 0.213400
Epoch 27
Validation prc-auc = 0.257710
Epoch 28
Validation prc-auc = 0.181880
Epoch 29
Loss = 1.0564e+00, PNorm = 77.5242, GNorm = 39.0903, lr_0 = 9.6376e-04
Validation prc-auc = 0.101249
Epoch 30
Validation prc-auc = 0.126746
Epoch 31
Validation prc-auc = 0.135165
Epoch 32
Validation prc-auc = 0.147868
Epoch 33
Validation prc-auc = 0.274117
Epoch 34
Loss = 8.4983e-01, PNorm = 77.6525, GNorm = 22.7864, lr_0 = 9.5552e-04
Validation prc-auc = 0.304113
Epoch 35
Validation prc-auc = 0.262206
Epoch 36
Validation prc-auc = 0.143070
Epoch 37
Validation prc-auc = 0.140237
Epoch 38
Validation prc-auc = 0.156776
Epoch 39
Loss = 8.3961e-01, PNorm = 77.8070, GNorm = 20.7940, lr_0 = 9.4735e-04
Validation prc-auc = 0.163604
Epoch 40
Validation prc-auc = 0.194507
Epoch 41
Validation prc-auc = 0.257947
Epoch 42
Validation prc-auc = 0.279457
Epoch 43
Validation prc-auc = 0.253279
Epoch 44
Loss = 5.2799e-01, PNorm = 77.9561, GNorm = 8.4719, lr_0 = 9.3925e-04
Validation prc-auc = 0.251811
Epoch 45
Validation prc-auc = 0.233992
Epoch 46
Validation prc-auc = 0.232817
Epoch 47
Validation prc-auc = 0.180448
Epoch 48
Validation prc-auc = 0.131471
Epoch 49
Loss = 3.2867e-01, PNorm = 78.1103, GNorm = 9.1620, lr_0 = 9.3122e-04
Validation prc-auc = 0.146640
Epoch 50
Validation prc-auc = 0.150052
Epoch 51
Validation prc-auc = 0.179138
Epoch 52
Validation prc-auc = 0.188327
Epoch 53
Validation prc-auc = 0.163898
Epoch 54
Loss = 3.0963e-01, PNorm = 78.2622, GNorm = 5.5583, lr_0 = 9.2326e-04
Validation prc-auc = 0.148556
Epoch 55
Validation prc-auc = 0.213736
Epoch 56
Validation prc-auc = 0.147595
Epoch 57
Validation prc-auc = 0.105101
Epoch 58
Validation prc-auc = 0.098999
Epoch 59
Loss = 2.8643e-01, PNorm = 78.4488, GNorm = 13.9034, lr_0 = 9.1537e-04
Validation prc-auc = 0.121090
Epoch 60
Validation prc-auc = 0.220370
Epoch 61
Validation prc-auc = 0.268032
Epoch 62
Validation prc-auc = 0.335074
Epoch 63
Validation prc-auc = 0.328874
Epoch 64
Loss = 6.3559e-01, PNorm = 78.6270, GNorm = 12.8400, lr_0 = 9.0754e-04
Validation prc-auc = 0.256645
Epoch 65
Validation prc-auc = 0.246025
Epoch 66
Validation prc-auc = 0.200423
Epoch 67
Validation prc-auc = 0.132101
Epoch 68
Validation prc-auc = 0.132427
Epoch 69
Loss = 3.3317e-01, PNorm = 78.8107, GNorm = 16.7283, lr_0 = 8.9978e-04
Validation prc-auc = 0.159336
Epoch 70
Validation prc-auc = 0.177620
Epoch 71
Validation prc-auc = 0.225031
Epoch 72
Validation prc-auc = 0.266469
Epoch 73
Validation prc-auc = 0.266670
Epoch 74
Loss = 2.6855e-01, PNorm = 79.0324, GNorm = 10.0771, lr_0 = 8.9209e-04
Validation prc-auc = 0.212794
Epoch 75
Validation prc-auc = 0.190991
Epoch 76
Validation prc-auc = 0.246102
Epoch 77
Validation prc-auc = 0.270023
Epoch 78
Validation prc-auc = 0.229234
Epoch 79
Loss = 4.4847e-01, PNorm = 79.2676, GNorm = 11.6752, lr_0 = 8.8447e-04
Validation prc-auc = 0.250477
Epoch 80
Validation prc-auc = 0.264828
Epoch 81
Validation prc-auc = 0.255669
Epoch 82
Validation prc-auc = 0.167032
Epoch 83
Validation prc-auc = 0.155252
Epoch 84
Loss = 2.2637e-01, PNorm = 79.5196, GNorm = 4.8373, lr_0 = 8.7691e-04
Validation prc-auc = 0.184575
Epoch 85
Validation prc-auc = 0.253987
Epoch 86
Validation prc-auc = 0.200976
Epoch 87
Validation prc-auc = 0.200084
Epoch 88
Validation prc-auc = 0.141252
Epoch 89
Loss = 1.8600e-01, PNorm = 79.7961, GNorm = 9.1160, lr_0 = 8.6941e-04
Validation prc-auc = 0.123558
Epoch 90
Validation prc-auc = 0.130641
Epoch 91
Validation prc-auc = 0.171309
Epoch 92
Validation prc-auc = 0.189674
Epoch 93
Validation prc-auc = 0.168464
Epoch 94
Loss = 2.0342e-01, PNorm = 80.1080, GNorm = 8.2426, lr_0 = 8.6198e-04
Validation prc-auc = 0.202522
Epoch 95
Validation prc-auc = 0.180597
Epoch 96
Validation prc-auc = 0.148393
Epoch 97
Validation prc-auc = 0.132756
Epoch 98
Validation prc-auc = 0.109299
Epoch 99
Loss = 1.9418e-01, PNorm = 80.4234, GNorm = 16.2496, lr_0 = 8.5461e-04
Validation prc-auc = 0.108578
Epoch 100
Validation prc-auc = 0.117130
Epoch 101
Validation prc-auc = 0.124427
Epoch 102
Validation prc-auc = 0.156279
Epoch 103
Validation prc-auc = 0.247744
Epoch 104
Loss = 2.7314e-01, PNorm = 80.7623, GNorm = 10.5056, lr_0 = 8.4730e-04
Validation prc-auc = 0.221461
Epoch 105
Validation prc-auc = 0.169818
Epoch 106
Validation prc-auc = 0.164433
Epoch 107
Validation prc-auc = 0.209858
Epoch 108
Validation prc-auc = 0.237262
Epoch 109
Loss = 1.1078e-01, PNorm = 81.1294, GNorm = 4.8878, lr_0 = 8.4006e-04
Validation prc-auc = 0.230544
Epoch 110
Validation prc-auc = 0.219448
Epoch 111
Validation prc-auc = 0.212707
Epoch 112
Validation prc-auc = 0.190964
Epoch 113
Validation prc-auc = 0.162125
Epoch 114
Loss = 6.3950e-02, PNorm = 81.4169, GNorm = 5.3756, lr_0 = 8.3288e-04
Validation prc-auc = 0.136868
Epoch 115
Validation prc-auc = 0.133581
Epoch 116
Validation prc-auc = 0.134156
Epoch 117
Validation prc-auc = 0.154804
Epoch 118
Validation prc-auc = 0.185169
Epoch 119
Loss = 2.3627e-01, PNorm = 81.6946, GNorm = 7.0353, lr_0 = 8.2576e-04
Validation prc-auc = 0.195975
Epoch 120
Validation prc-auc = 0.205122
Epoch 121
Validation prc-auc = 0.178295
Epoch 122
Validation prc-auc = 0.158768
Epoch 123
Validation prc-auc = 0.138904
Epoch 124
Loss = 3.7146e-01, PNorm = 81.9797, GNorm = 12.5693, lr_0 = 8.1870e-04
Validation prc-auc = 0.151392
Epoch 125
Validation prc-auc = 0.173110
Epoch 126
Validation prc-auc = 0.164431
Epoch 127
Validation prc-auc = 0.169029
Epoch 128
Validation prc-auc = 0.184759
Epoch 129
Loss = 3.1574e-01, PNorm = 82.2209, GNorm = 9.6983, lr_0 = 8.1170e-04
Validation prc-auc = 0.193923
Epoch 130
Validation prc-auc = 0.179014
Epoch 131
Validation prc-auc = 0.151439
Epoch 132
Validation prc-auc = 0.136070
Epoch 133
Validation prc-auc = 0.161241
Epoch 134
Loss = 1.1728e-01, PNorm = 82.4888, GNorm = 3.2668, lr_0 = 8.0476e-04
Validation prc-auc = 0.167904
Epoch 135
Validation prc-auc = 0.140467
Epoch 136
Validation prc-auc = 0.157865
Epoch 137
Validation prc-auc = 0.172774
Epoch 138
Validation prc-auc = 0.178539
Epoch 139
Loss = 1.8193e-01, PNorm = 82.7213, GNorm = 6.5110, lr_0 = 7.9788e-04
Validation prc-auc = 0.163390
Epoch 140
Validation prc-auc = 0.179528
Epoch 141
Validation prc-auc = 0.196757
Epoch 142
Validation prc-auc = 0.265480
Epoch 143
Validation prc-auc = 0.265290
Epoch 144
Loss = 2.0201e-01, PNorm = 82.9348, GNorm = 5.9691, lr_0 = 7.9106e-04
Validation prc-auc = 0.240486
Epoch 145
Validation prc-auc = 0.213123
Epoch 146
Validation prc-auc = 0.168996
Epoch 147
Validation prc-auc = 0.180639
Epoch 148
Validation prc-auc = 0.177246
Epoch 149
Loss = 1.7271e-01, PNorm = 83.1233, GNorm = 4.3762, lr_0 = 7.8430e-04
Validation prc-auc = 0.179672
Epoch 150
Validation prc-auc = 0.171544
Epoch 151
Validation prc-auc = 0.173965
Epoch 152
Validation prc-auc = 0.172131
Epoch 153
Validation prc-auc = 0.168223
Epoch 154
Loss = 1.4160e-01, PNorm = 83.3434, GNorm = 3.3591, lr_0 = 7.7759e-04
Validation prc-auc = 0.161193
Epoch 155
Validation prc-auc = 0.160602
Epoch 156
Validation prc-auc = 0.175141
Epoch 157
Validation prc-auc = 0.194152
Epoch 158
Validation prc-auc = 0.188889
Epoch 159
Loss = 1.9575e-02, PNorm = 83.5212, GNorm = 4.3191, lr_0 = 7.7095e-04
Validation prc-auc = 0.176215
Epoch 160
Validation prc-auc = 0.188484
Epoch 161
Validation prc-auc = 0.187422
Epoch 162
Validation prc-auc = 0.183051
Epoch 163
Validation prc-auc = 0.191359
Epoch 164
Loss = 6.9642e-02, PNorm = 83.6897, GNorm = 8.4662, lr_0 = 7.6436e-04
Validation prc-auc = 0.198296
Epoch 165
Validation prc-auc = 0.187126
Epoch 166
Validation prc-auc = 0.171644
Epoch 167
Validation prc-auc = 0.169978
Epoch 168
Validation prc-auc = 0.212632
Epoch 169
Loss = 2.3823e-02, PNorm = 83.8406, GNorm = 1.5814, lr_0 = 7.5782e-04
Validation prc-auc = 0.239734
Epoch 170
Validation prc-auc = 0.239117
Epoch 171
Validation prc-auc = 0.207435
Epoch 172
Validation prc-auc = 0.171768
Epoch 173
Validation prc-auc = 0.155187
Epoch 174
Loss = 8.9210e-02, PNorm = 84.0176, GNorm = 3.4186, lr_0 = 7.5134e-04
Validation prc-auc = 0.159094
Epoch 175
Validation prc-auc = 0.165333
Epoch 176
Validation prc-auc = 0.182599
Epoch 177
Validation prc-auc = 0.191101
Epoch 178
Validation prc-auc = 0.195757
Epoch 179
Loss = 8.6674e-02, PNorm = 84.1852, GNorm = 13.0816, lr_0 = 7.4492e-04
Validation prc-auc = 0.212826
Epoch 180
Validation prc-auc = 0.234579
Epoch 181
Validation prc-auc = 0.235804
Epoch 182
Validation prc-auc = 0.176051
Epoch 183
Validation prc-auc = 0.141821
Epoch 184
Loss = 7.3746e-02, PNorm = 84.3581, GNorm = 4.4476, lr_0 = 7.3855e-04
Validation prc-auc = 0.155938
Epoch 185
Validation prc-auc = 0.184784
Epoch 186
Validation prc-auc = 0.196005
Epoch 187
Validation prc-auc = 0.193863
Epoch 188
Validation prc-auc = 0.183416
Epoch 189
Loss = 2.6225e-02, PNorm = 84.5494, GNorm = 2.3497, lr_0 = 7.3224e-04
Validation prc-auc = 0.182990
Epoch 190
Validation prc-auc = 0.194142
Epoch 191
Validation prc-auc = 0.191075
Epoch 192
Validation prc-auc = 0.183148
Epoch 193
Validation prc-auc = 0.170454
Epoch 194
Loss = 6.1577e-02, PNorm = 84.7049, GNorm = 3.1090, lr_0 = 7.2598e-04
Validation prc-auc = 0.166467
Epoch 195
Validation prc-auc = 0.165368
Epoch 196
Validation prc-auc = 0.182754
Epoch 197
Validation prc-auc = 0.199026
Epoch 198
Validation prc-auc = 0.197165
Epoch 199
Loss = 2.8108e-02, PNorm = 84.8510, GNorm = 3.3614, lr_0 = 7.1977e-04
Validation prc-auc = 0.183522
Epoch 200
Validation prc-auc = 0.196120
Epoch 201
Validation prc-auc = 0.239305
Epoch 202
Validation prc-auc = 0.268884
Epoch 203
Validation prc-auc = 0.271373
Epoch 204
Loss = 7.7596e-02, PNorm = 84.9856, GNorm = 2.0959, lr_0 = 7.1362e-04
Validation prc-auc = 0.236778
Epoch 205
Validation prc-auc = 0.212477
Epoch 206
Validation prc-auc = 0.194039
Epoch 207
Validation prc-auc = 0.205982
Epoch 208
Validation prc-auc = 0.222658
Epoch 209
Loss = 5.8627e-02, PNorm = 85.1555, GNorm = 5.8900, lr_0 = 7.0752e-04
Validation prc-auc = 0.226019
Epoch 210
Validation prc-auc = 0.214832
Epoch 211
Validation prc-auc = 0.225027
Epoch 212
Validation prc-auc = 0.224312
Epoch 213
Validation prc-auc = 0.225705
Epoch 214
Loss = 9.4472e-02, PNorm = 85.3397, GNorm = 4.8317, lr_0 = 7.0147e-04
Validation prc-auc = 0.204306
Epoch 215
Validation prc-auc = 0.180832
Epoch 216
Validation prc-auc = 0.178178
Epoch 217
Validation prc-auc = 0.180435
Epoch 218
Validation prc-auc = 0.180297
Epoch 219
Loss = 7.8736e-02, PNorm = 85.4990, GNorm = 3.5758, lr_0 = 6.9548e-04
Validation prc-auc = 0.167161
Epoch 220
Validation prc-auc = 0.158836
Epoch 221
Validation prc-auc = 0.169333
Epoch 222
Validation prc-auc = 0.200183
Epoch 223
Validation prc-auc = 0.228022
Epoch 224
Loss = 3.4522e-02, PNorm = 85.6463, GNorm = 0.0795, lr_0 = 6.8953e-04
Validation prc-auc = 0.237143
Epoch 225
Validation prc-auc = 0.224930
Epoch 226
Validation prc-auc = 0.212142
Epoch 227
Validation prc-auc = 0.220666
Epoch 228
Validation prc-auc = 0.222646
Epoch 229
Loss = 3.5925e-02, PNorm = 85.7933, GNorm = 2.0719, lr_0 = 6.8364e-04
Validation prc-auc = 0.246709
Epoch 230
Validation prc-auc = 0.237142
Epoch 231
Validation prc-auc = 0.235676
Epoch 232
Validation prc-auc = 0.229209
Epoch 233
Validation prc-auc = 0.234468
Epoch 234
Loss = 3.3886e-03, PNorm = 85.9420, GNorm = 0.1990, lr_0 = 6.7779e-04
Validation prc-auc = 0.241649
Epoch 235
Validation prc-auc = 0.243534
Epoch 236
Validation prc-auc = 0.252530
Epoch 237
Validation prc-auc = 0.243230
Epoch 238
Validation prc-auc = 0.236517
Epoch 239
Loss = 1.1933e-01, PNorm = 86.0581, GNorm = 6.3878, lr_0 = 6.7200e-04
Validation prc-auc = 0.238891
Epoch 240
Validation prc-auc = 0.233249
Epoch 241
Validation prc-auc = 0.228864
Epoch 242
Validation prc-auc = 0.231077
Epoch 243
Validation prc-auc = 0.230400
Epoch 244
Loss = 9.0075e-02, PNorm = 86.1568, GNorm = 7.6612, lr_0 = 6.6625e-04
Validation prc-auc = 0.232083
Epoch 245
Validation prc-auc = 0.207070
Epoch 246
Validation prc-auc = 0.202644
Epoch 247
Validation prc-auc = 0.204204
Epoch 248
Validation prc-auc = 0.209234
Epoch 249
Loss = 1.0113e-02, PNorm = 86.2523, GNorm = 1.0633, lr_0 = 6.6056e-04
Validation prc-auc = 0.209604
Epoch 250
Validation prc-auc = 0.209192
Epoch 251
Validation prc-auc = 0.202839
Epoch 252
Validation prc-auc = 0.206425
Epoch 253
Validation prc-auc = 0.203299
Epoch 254
Loss = 4.8101e-03, PNorm = 86.3417, GNorm = 0.5819, lr_0 = 6.5491e-04
Validation prc-auc = 0.200001
Epoch 255
Validation prc-auc = 0.200613
Epoch 256
Validation prc-auc = 0.200402
Epoch 257
Validation prc-auc = 0.201488
Epoch 258
Validation prc-auc = 0.218168
Epoch 259
Loss = 1.9393e-02, PNorm = 86.4043, GNorm = 2.3786, lr_0 = 6.4931e-04
Validation prc-auc = 0.220710
Epoch 260
Validation prc-auc = 0.212641
Epoch 261
Validation prc-auc = 0.212515
Epoch 262
Validation prc-auc = 0.220552
Epoch 263
Validation prc-auc = 0.229038
Epoch 264
Loss = 9.2516e-03, PNorm = 86.4590, GNorm = 1.4917, lr_0 = 6.4376e-04
Validation prc-auc = 0.223414
Epoch 265
Validation prc-auc = 0.224036
Epoch 266
Validation prc-auc = 0.216022
Epoch 267
Validation prc-auc = 0.210717
Epoch 268
Validation prc-auc = 0.204945
Epoch 269
Loss = 1.7165e-02, PNorm = 86.5110, GNorm = 2.0172, lr_0 = 6.3826e-04
Validation prc-auc = 0.218514
Epoch 270
Validation prc-auc = 0.224078
Epoch 271
Validation prc-auc = 0.235806
Epoch 272
Validation prc-auc = 0.255277
Epoch 273
Validation prc-auc = 0.259664
Epoch 274
Loss = 7.5358e-02, PNorm = 86.5740, GNorm = 3.4898, lr_0 = 6.3280e-04
Validation prc-auc = 0.253521
Epoch 275
Validation prc-auc = 0.236374
Epoch 276
Validation prc-auc = 0.213877
Epoch 277
Validation prc-auc = 0.195755
Epoch 278
Validation prc-auc = 0.198854
Epoch 279
Loss = 1.0688e-02, PNorm = 86.6524, GNorm = 0.2450, lr_0 = 6.2739e-04
Validation prc-auc = 0.200956
Epoch 280
Validation prc-auc = 0.197820
Epoch 281
Validation prc-auc = 0.193044
Epoch 282
Validation prc-auc = 0.178947
Epoch 283
Validation prc-auc = 0.181753
Epoch 284
Loss = 1.2136e-02, PNorm = 86.7645, GNorm = 1.1107, lr_0 = 6.2203e-04
Validation prc-auc = 0.181396
Epoch 285
Validation prc-auc = 0.199023
Epoch 286
Validation prc-auc = 0.199148
Epoch 287
Validation prc-auc = 0.211166
Epoch 288
Validation prc-auc = 0.223568
Epoch 289
Loss = 3.6323e-02, PNorm = 86.8631, GNorm = 4.8556, lr_0 = 6.1671e-04
Validation prc-auc = 0.222731
Epoch 290
Validation prc-auc = 0.217708
Epoch 291
Validation prc-auc = 0.201737
Epoch 292
Validation prc-auc = 0.195966
Epoch 293
Validation prc-auc = 0.203470
Epoch 294
Loss = 5.8803e-03, PNorm = 86.9692, GNorm = 0.5557, lr_0 = 6.1144e-04
Validation prc-auc = 0.207152
Epoch 295
Validation prc-auc = 0.213743
Epoch 296
Validation prc-auc = 0.219480
Epoch 297
Validation prc-auc = 0.215154
Epoch 298
Validation prc-auc = 0.228114
Epoch 299
Loss = 4.0055e-02, PNorm = 87.0805, GNorm = 3.2831, lr_0 = 6.0621e-04
Validation prc-auc = 0.226131
Model 0 best validation prc-auc = 0.460348 on epoch 4
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.529180
Ensemble test prc-auc = 0.529180
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1800, bias=False)
        (W_h): Linear(in_features=1800, out_features=1800, bias=False)
        (W_o): Linear(in_features=1933, out_features=1800, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2100, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 10,769,401
Moving model to cuda
Epoch 0
Validation prc-auc = 0.167723
Epoch 1
Validation prc-auc = 0.455900
Epoch 2
Validation prc-auc = 0.424250
Epoch 3
Validation prc-auc = 0.385295
Epoch 4
Loss = 1.8396e+00, PNorm = 76.7111, GNorm = 27.6403, lr_0 = 6.5000e-04
Validation prc-auc = 0.250313
Epoch 5
Validation prc-auc = 0.355707
Epoch 6
Validation prc-auc = 0.270826
Epoch 7
Validation prc-auc = 0.460049
Epoch 8
Validation prc-auc = 0.437176
Epoch 9
Loss = 1.5231e+00, PNorm = 76.9237, GNorm = 45.1472, lr_0 = 9.9743e-04
Validation prc-auc = 0.341812
Epoch 10
Validation prc-auc = 0.310272
Epoch 11
Validation prc-auc = 0.261249
Epoch 12
Validation prc-auc = 0.145729
Epoch 13
Validation prc-auc = 0.187106
Epoch 14
Loss = 1.5890e+00, PNorm = 77.1277, GNorm = 33.7167, lr_0 = 9.8890e-04
Validation prc-auc = 0.151864
Epoch 15
Validation prc-auc = 0.116905
Epoch 16
Validation prc-auc = 0.127338
Epoch 17
Validation prc-auc = 0.177727
Epoch 18
Validation prc-auc = 0.138432
Epoch 19
Loss = 1.0399e+00, PNorm = 77.2673, GNorm = 27.3273, lr_0 = 9.8045e-04
Validation prc-auc = 0.153692
Epoch 20
Validation prc-auc = 0.120777
Epoch 21
Validation prc-auc = 0.140329
Epoch 22
Validation prc-auc = 0.153506
Epoch 23
Validation prc-auc = 0.190111
Epoch 24
Loss = 7.5378e-01, PNorm = 77.3965, GNorm = 22.2913, lr_0 = 9.7207e-04
Validation prc-auc = 0.207406
Epoch 25
Validation prc-auc = 0.206149
Epoch 26
Validation prc-auc = 0.255703
Epoch 27
Validation prc-auc = 0.253024
Epoch 28
Validation prc-auc = 0.107226
Epoch 29
Loss = 8.7893e-01, PNorm = 77.5091, GNorm = 28.3087, lr_0 = 9.6376e-04
Validation prc-auc = 0.090692
Epoch 30
Validation prc-auc = 0.100315
Epoch 31
Validation prc-auc = 0.105896
Epoch 32
Validation prc-auc = 0.124602
Epoch 33
Validation prc-auc = 0.165979
Epoch 34
Loss = 1.2465e+00, PNorm = 77.6512, GNorm = 34.4482, lr_0 = 9.5552e-04
Validation prc-auc = 0.121708
Epoch 35
Validation prc-auc = 0.117273
Epoch 36
Validation prc-auc = 0.093846
Epoch 37
Validation prc-auc = 0.086340
Epoch 38
Validation prc-auc = 0.181787
Epoch 39
Loss = 1.0237e+00, PNorm = 77.7990, GNorm = 20.8366, lr_0 = 9.4735e-04
Validation prc-auc = 0.268876
Epoch 40
Validation prc-auc = 0.148222
Epoch 41
Validation prc-auc = 0.216857
Epoch 42
Validation prc-auc = 0.324267
Epoch 43
Validation prc-auc = 0.258611
Epoch 44
Loss = 8.5295e-01, PNorm = 77.9438, GNorm = 35.5181, lr_0 = 9.3925e-04
Validation prc-auc = 0.183961
Epoch 45
Validation prc-auc = 0.248428
Epoch 46
Validation prc-auc = 0.203865
Epoch 47
Validation prc-auc = 0.139619
Epoch 48
Validation prc-auc = 0.144962
Epoch 49
Loss = 9.7161e-01, PNorm = 78.1095, GNorm = 16.8986, lr_0 = 9.3122e-04
Validation prc-auc = 0.260410
Epoch 50
Validation prc-auc = 0.288449
Epoch 51
Validation prc-auc = 0.200677
Epoch 52
Validation prc-auc = 0.198601
Epoch 53
Validation prc-auc = 0.202945
Epoch 54
Loss = 5.7939e-01, PNorm = 78.2638, GNorm = 17.4715, lr_0 = 9.2326e-04
Validation prc-auc = 0.148638
Epoch 55
Validation prc-auc = 0.138787
Epoch 56
Validation prc-auc = 0.129299
Epoch 57
Validation prc-auc = 0.157735
Epoch 58
Validation prc-auc = 0.160157
Epoch 59
Loss = 5.7740e-01, PNorm = 78.4655, GNorm = 14.4919, lr_0 = 9.1537e-04
Validation prc-auc = 0.126332
Epoch 60
Validation prc-auc = 0.111487
Epoch 61
Validation prc-auc = 0.128465
Epoch 62
Validation prc-auc = 0.150172
Epoch 63
Validation prc-auc = 0.176178
Epoch 64
Loss = 4.8756e-01, PNorm = 78.6593, GNorm = 10.8841, lr_0 = 9.0754e-04
Validation prc-auc = 0.182236
Epoch 65
Validation prc-auc = 0.222968
Epoch 66
Validation prc-auc = 0.209041
Epoch 67
Validation prc-auc = 0.209403
Epoch 68
Validation prc-auc = 0.132909
Epoch 69
Loss = 3.2086e-01, PNorm = 78.8894, GNorm = 9.9634, lr_0 = 8.9978e-04
Validation prc-auc = 0.139491
Epoch 70
Validation prc-auc = 0.151729
Epoch 71
Validation prc-auc = 0.230356
Epoch 72
Validation prc-auc = 0.238671
Epoch 73
Validation prc-auc = 0.189799
Epoch 74
Loss = 2.4914e-01, PNorm = 79.0693, GNorm = 14.3537, lr_0 = 8.9209e-04
Validation prc-auc = 0.191819
Epoch 75
Validation prc-auc = 0.204076
Epoch 76
Validation prc-auc = 0.225160
Epoch 77
Validation prc-auc = 0.207253
Epoch 78
Validation prc-auc = 0.156650
Epoch 79
Loss = 3.4654e-01, PNorm = 79.2563, GNorm = 14.3526, lr_0 = 8.8447e-04
Validation prc-auc = 0.149786
Epoch 80
Validation prc-auc = 0.204545
Epoch 81
Validation prc-auc = 0.289993
Epoch 82
Validation prc-auc = 0.258113
Epoch 83
Validation prc-auc = 0.159321
Epoch 84
Loss = 5.6012e-01, PNorm = 79.4581, GNorm = 18.8108, lr_0 = 8.7691e-04
Validation prc-auc = 0.145852
Epoch 85
Validation prc-auc = 0.217125
Epoch 86
Validation prc-auc = 0.266681
Epoch 87
Validation prc-auc = 0.268417
Epoch 88
Validation prc-auc = 0.245000
Epoch 89
Loss = 3.9267e-01, PNorm = 79.7166, GNorm = 9.5360, lr_0 = 8.6941e-04
Validation prc-auc = 0.211920
Epoch 90
Validation prc-auc = 0.201772
Epoch 91
Validation prc-auc = 0.186638
Epoch 92
Validation prc-auc = 0.126825
Epoch 93
Validation prc-auc = 0.117372
Epoch 94
Loss = 2.6881e-01, PNorm = 79.9535, GNorm = 20.1048, lr_0 = 8.6198e-04
Validation prc-auc = 0.125921
Epoch 95
Validation prc-auc = 0.137415
Epoch 96
Validation prc-auc = 0.155738
Epoch 97
Validation prc-auc = 0.176909
Epoch 98
Validation prc-auc = 0.187269
Epoch 99
Loss = 3.6311e-01, PNorm = 80.2146, GNorm = 18.6565, lr_0 = 8.5461e-04
Validation prc-auc = 0.200698
Epoch 100
Validation prc-auc = 0.172664
Epoch 101
Validation prc-auc = 0.246669
Epoch 102
Validation prc-auc = 0.259391
Epoch 103
Validation prc-auc = 0.189882
Epoch 104
Loss = 2.4474e-01, PNorm = 80.4386, GNorm = 11.4379, lr_0 = 8.4730e-04
Validation prc-auc = 0.184865
Epoch 105
Validation prc-auc = 0.195866
Epoch 106
Validation prc-auc = 0.192171
Epoch 107
Validation prc-auc = 0.206099
Epoch 108
Validation prc-auc = 0.216248
Epoch 109
Loss = 2.3076e-01, PNorm = 80.6449, GNorm = 8.2154, lr_0 = 8.4006e-04
Validation prc-auc = 0.209637
Epoch 110
Validation prc-auc = 0.175601
Epoch 111
Validation prc-auc = 0.173317
Epoch 112
Validation prc-auc = 0.207651
Epoch 113
Validation prc-auc = 0.186384
Epoch 114
Loss = 2.1831e-01, PNorm = 80.8580, GNorm = 9.4149, lr_0 = 8.3288e-04
Validation prc-auc = 0.153102
Epoch 115
Validation prc-auc = 0.183112
Epoch 116
Validation prc-auc = 0.181575
Epoch 117
Validation prc-auc = 0.147968
Epoch 118
Validation prc-auc = 0.130587
Epoch 119
Loss = 1.8317e-01, PNorm = 81.0497, GNorm = 8.2059, lr_0 = 8.2576e-04
Validation prc-auc = 0.115073
Epoch 120
Validation prc-auc = 0.143068
Epoch 121
Validation prc-auc = 0.193161
Epoch 122
Validation prc-auc = 0.187514
Epoch 123
Validation prc-auc = 0.190384
Epoch 124
Loss = 3.3068e-01, PNorm = 81.2294, GNorm = 9.9050, lr_0 = 8.1870e-04
Validation prc-auc = 0.192837
Epoch 125
Validation prc-auc = 0.214530
Epoch 126
Validation prc-auc = 0.241976
Epoch 127
Validation prc-auc = 0.182171
Epoch 128
Validation prc-auc = 0.150407
Epoch 129
Loss = 1.9321e-01, PNorm = 81.4356, GNorm = 6.2333, lr_0 = 8.1170e-04
Validation prc-auc = 0.134032
Epoch 130
Validation prc-auc = 0.138213
Epoch 131
Validation prc-auc = 0.154885
Epoch 132
Validation prc-auc = 0.173680
Epoch 133
Validation prc-auc = 0.178362
Epoch 134
Loss = 2.7398e-01, PNorm = 81.6302, GNorm = 6.7886, lr_0 = 8.0476e-04
Validation prc-auc = 0.183153
Epoch 135
Validation prc-auc = 0.184767
Epoch 136
Validation prc-auc = 0.196875
Epoch 137
Validation prc-auc = 0.215063
Epoch 138
Validation prc-auc = 0.260374
Epoch 139
Loss = 1.5487e-01, PNorm = 81.8019, GNorm = 7.9807, lr_0 = 7.9788e-04
Validation prc-auc = 0.251126
Epoch 140
Validation prc-auc = 0.169829
Epoch 141
Validation prc-auc = 0.159541
Epoch 142
Validation prc-auc = 0.203628
Epoch 143
Validation prc-auc = 0.218156
Epoch 144
Loss = 6.8290e-02, PNorm = 81.9415, GNorm = 4.4603, lr_0 = 7.9106e-04
Validation prc-auc = 0.266960
Epoch 145
Validation prc-auc = 0.265101
Epoch 146
Validation prc-auc = 0.253796
Epoch 147
Validation prc-auc = 0.285151
Epoch 148
Validation prc-auc = 0.351731
Epoch 149
Loss = 1.0010e-01, PNorm = 82.0887, GNorm = 3.6155, lr_0 = 7.8430e-04
Validation prc-auc = 0.312085
Epoch 150
Validation prc-auc = 0.296404
Epoch 151
Validation prc-auc = 0.270624
Epoch 152
Validation prc-auc = 0.260155
Epoch 153
Validation prc-auc = 0.194558
Epoch 154
Loss = 1.1210e-01, PNorm = 82.2355, GNorm = 3.6013, lr_0 = 7.7759e-04
Validation prc-auc = 0.178625
Epoch 155
Validation prc-auc = 0.180536
Epoch 156
Validation prc-auc = 0.175057
Epoch 157
Validation prc-auc = 0.161769
Epoch 158
Validation prc-auc = 0.158298
Epoch 159
Loss = 2.0899e-01, PNorm = 82.3642, GNorm = 7.3608, lr_0 = 7.7095e-04
Validation prc-auc = 0.162790
Epoch 160
Validation prc-auc = 0.163308
Epoch 161
Validation prc-auc = 0.164525
Epoch 162
Validation prc-auc = 0.174548
Epoch 163
Validation prc-auc = 0.188504
Epoch 164
Loss = 1.0032e-01, PNorm = 82.5055, GNorm = 6.6220, lr_0 = 7.6436e-04
Validation prc-auc = 0.207125
Epoch 165
Validation prc-auc = 0.211280
Epoch 166
Validation prc-auc = 0.208969
Epoch 167
Validation prc-auc = 0.190207
Epoch 168
Validation prc-auc = 0.183890
Epoch 169
Loss = 2.3989e-01, PNorm = 82.6228, GNorm = 5.2613, lr_0 = 7.5782e-04
Validation prc-auc = 0.216806
Epoch 170
Validation prc-auc = 0.250726
Epoch 171
Validation prc-auc = 0.254955
Epoch 172
Validation prc-auc = 0.248197
Epoch 173
Validation prc-auc = 0.242149
Epoch 174
Loss = 4.3653e-02, PNorm = 82.7485, GNorm = 3.0391, lr_0 = 7.5134e-04
Validation prc-auc = 0.254459
Epoch 175
Validation prc-auc = 0.259052
Epoch 176
Validation prc-auc = 0.261337
Epoch 177
Validation prc-auc = 0.224173
Epoch 178
Validation prc-auc = 0.164281
Epoch 179
Loss = 1.6728e-01, PNorm = 82.8811, GNorm = 11.9929, lr_0 = 7.4492e-04
Validation prc-auc = 0.159743
Epoch 180
Validation prc-auc = 0.160619
Epoch 181
Validation prc-auc = 0.172327
Epoch 182
Validation prc-auc = 0.165967
Epoch 183
Validation prc-auc = 0.166640
Epoch 184
Loss = 2.1146e-01, PNorm = 83.0358, GNorm = 10.5052, lr_0 = 7.3855e-04
Validation prc-auc = 0.180503
Epoch 185
Validation prc-auc = 0.244907
Epoch 186
Validation prc-auc = 0.182139
Epoch 187
Validation prc-auc = 0.160170
Epoch 188
Validation prc-auc = 0.140120
Epoch 189
Loss = 1.5352e-01, PNorm = 83.2204, GNorm = 10.4643, lr_0 = 7.3224e-04
Validation prc-auc = 0.167708
Epoch 190
Validation prc-auc = 0.184847
Epoch 191
Validation prc-auc = 0.194728
Epoch 192
Validation prc-auc = 0.167876
Epoch 193
Validation prc-auc = 0.160606
Epoch 194
Loss = 1.4250e-01, PNorm = 83.4126, GNorm = 6.6421, lr_0 = 7.2598e-04
Validation prc-auc = 0.168958
Epoch 195
Validation prc-auc = 0.169468
Epoch 196
Validation prc-auc = 0.198717
Epoch 197
Validation prc-auc = 0.228127
Epoch 198
Validation prc-auc = 0.252724
Epoch 199
Loss = 2.9562e-01, PNorm = 83.5881, GNorm = 10.2298, lr_0 = 7.1977e-04
Validation prc-auc = 0.258764
Epoch 200
Validation prc-auc = 0.164032
Epoch 201
Validation prc-auc = 0.152737
Epoch 202
Validation prc-auc = 0.152355
Epoch 203
Validation prc-auc = 0.156912
Epoch 204
Loss = 1.0584e-01, PNorm = 83.7560, GNorm = 5.7690, lr_0 = 7.1362e-04
Validation prc-auc = 0.175105
Epoch 205
Validation prc-auc = 0.260070
Epoch 206
Validation prc-auc = 0.294122
Epoch 207
Validation prc-auc = 0.303399
Epoch 208
Validation prc-auc = 0.298448
Epoch 209
Loss = 1.2853e-01, PNorm = 83.8867, GNorm = 5.1205, lr_0 = 7.0752e-04
Validation prc-auc = 0.276006
Epoch 210
Validation prc-auc = 0.255865
Epoch 211
Validation prc-auc = 0.191707
Epoch 212
Validation prc-auc = 0.176932
Epoch 213
Validation prc-auc = 0.169920
Epoch 214
Loss = 7.8634e-02, PNorm = 84.0289, GNorm = 5.1566, lr_0 = 7.0147e-04
Validation prc-auc = 0.172270
Epoch 215
Validation prc-auc = 0.183636
Epoch 216
Validation prc-auc = 0.197979
Epoch 217
Validation prc-auc = 0.190463
Epoch 218
Validation prc-auc = 0.185729
Epoch 219
Loss = 5.1813e-02, PNorm = 84.1341, GNorm = 0.3480, lr_0 = 6.9548e-04
Validation prc-auc = 0.190934
Epoch 220
Validation prc-auc = 0.191369
Epoch 221
Validation prc-auc = 0.207705
Epoch 222
Validation prc-auc = 0.212293
Epoch 223
Validation prc-auc = 0.212653
Epoch 224
Loss = 1.0066e-01, PNorm = 84.2367, GNorm = 4.3761, lr_0 = 6.8953e-04
Validation prc-auc = 0.194478
Epoch 225
Validation prc-auc = 0.183244
Epoch 226
Validation prc-auc = 0.177066
Epoch 227
Validation prc-auc = 0.174116
Epoch 228
Validation prc-auc = 0.188127
Epoch 229
Loss = 8.4999e-02, PNorm = 84.3396, GNorm = 3.5669, lr_0 = 6.8364e-04
Validation prc-auc = 0.197245
Epoch 230
Validation prc-auc = 0.214817
Epoch 231
Validation prc-auc = 0.215909
Epoch 232
Validation prc-auc = 0.222257
Epoch 233
Validation prc-auc = 0.227648
Epoch 234
Loss = 5.0125e-02, PNorm = 84.4393, GNorm = 2.4001, lr_0 = 6.7779e-04
Validation prc-auc = 0.241585
Epoch 235
Validation prc-auc = 0.226107
Epoch 236
Validation prc-auc = 0.275643
Epoch 237
Validation prc-auc = 0.282470
Epoch 238
Validation prc-auc = 0.289735
Epoch 239
Loss = 8.7619e-02, PNorm = 84.5489, GNorm = 2.1585, lr_0 = 6.7200e-04
Validation prc-auc = 0.278267
Epoch 240
Validation prc-auc = 0.235665
Epoch 241
Validation prc-auc = 0.231693
Epoch 242
Validation prc-auc = 0.231265
Epoch 243
Validation prc-auc = 0.238487
Epoch 244
Loss = 4.3832e-02, PNorm = 84.6520, GNorm = 4.9955, lr_0 = 6.6625e-04
Validation prc-auc = 0.234725
Epoch 245
Validation prc-auc = 0.229011
Epoch 246
Validation prc-auc = 0.234180
Epoch 247
Validation prc-auc = 0.236494
Epoch 248
Validation prc-auc = 0.217701
Epoch 249
Loss = 1.0976e-01, PNorm = 84.7516, GNorm = 3.9406, lr_0 = 6.6056e-04
Validation prc-auc = 0.209488
Epoch 250
Validation prc-auc = 0.205251
Epoch 251
Validation prc-auc = 0.196882
Epoch 252
Validation prc-auc = 0.188526
Epoch 253
Validation prc-auc = 0.180769
Epoch 254
Loss = 6.2558e-02, PNorm = 84.8859, GNorm = 6.2156, lr_0 = 6.5491e-04
Validation prc-auc = 0.180497
Epoch 255
Validation prc-auc = 0.198071
Epoch 256
Validation prc-auc = 0.212096
Epoch 257
Validation prc-auc = 0.236962
Epoch 258
Validation prc-auc = 0.237401
Epoch 259
Loss = 2.1815e-02, PNorm = 85.0110, GNorm = 1.8932, lr_0 = 6.4931e-04
Validation prc-auc = 0.230681
Epoch 260
Validation prc-auc = 0.229104
Epoch 261
Validation prc-auc = 0.225272
Epoch 262
Validation prc-auc = 0.227949
Epoch 263
Validation prc-auc = 0.236574
Epoch 264
Loss = 1.3934e-02, PNorm = 85.1025, GNorm = 1.1810, lr_0 = 6.4376e-04
Validation prc-auc = 0.234770
Epoch 265
Validation prc-auc = 0.253827
Epoch 266
Validation prc-auc = 0.271728
Epoch 267
Validation prc-auc = 0.266952
Epoch 268
Validation prc-auc = 0.267432
Epoch 269
Loss = 9.9471e-02, PNorm = 85.1732, GNorm = 0.2401, lr_0 = 6.3826e-04
Validation prc-auc = 0.272715
Epoch 270
Validation prc-auc = 0.271916
Epoch 271
Validation prc-auc = 0.261898
Epoch 272
Validation prc-auc = 0.246740
Epoch 273
Validation prc-auc = 0.248207
Epoch 274
Loss = 7.0094e-02, PNorm = 85.2511, GNorm = 3.0843, lr_0 = 6.3280e-04
Validation prc-auc = 0.243164
Epoch 275
Validation prc-auc = 0.235454
Epoch 276
Validation prc-auc = 0.245520
Epoch 277
Validation prc-auc = 0.259616
Epoch 278
Validation prc-auc = 0.244647
Epoch 279
Loss = 1.9264e-02, PNorm = 85.3268, GNorm = 1.4103, lr_0 = 6.2739e-04
Validation prc-auc = 0.230459
Epoch 280
Validation prc-auc = 0.214092
Epoch 281
Validation prc-auc = 0.196915
Epoch 282
Validation prc-auc = 0.192894
Epoch 283
Validation prc-auc = 0.201574
Epoch 284
Loss = 5.5251e-02, PNorm = 85.3945, GNorm = 0.2905, lr_0 = 6.2203e-04
Validation prc-auc = 0.206931
Epoch 285
Validation prc-auc = 0.210116
Epoch 286
Validation prc-auc = 0.215650
Epoch 287
Validation prc-auc = 0.224846
Epoch 288
Validation prc-auc = 0.244856
Epoch 289
Loss = 2.7150e-02, PNorm = 85.4740, GNorm = 3.0928, lr_0 = 6.1671e-04
Validation prc-auc = 0.250476
Epoch 290
Validation prc-auc = 0.242293
Epoch 291
Validation prc-auc = 0.230967
Epoch 292
Validation prc-auc = 0.224256
Epoch 293
Validation prc-auc = 0.228859
Epoch 294
Loss = 5.7459e-02, PNorm = 85.5762, GNorm = 4.5991, lr_0 = 6.1144e-04
Validation prc-auc = 0.235149
Epoch 295
Validation prc-auc = 0.251431
Epoch 296
Validation prc-auc = 0.257615
Epoch 297
Validation prc-auc = 0.268565
Epoch 298
Validation prc-auc = 0.277348
Epoch 299
Loss = 1.4015e-02, PNorm = 85.6800, GNorm = 2.1062, lr_0 = 6.0621e-04
Validation prc-auc = 0.269325
Model 0 best validation prc-auc = 0.460049 on epoch 7
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.533856
Ensemble test prc-auc = 0.533856
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1800, bias=False)
        (W_h): Linear(in_features=1800, out_features=1800, bias=False)
        (W_o): Linear(in_features=1933, out_features=1800, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2100, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 10,769,401
Moving model to cuda
Epoch 0
Validation prc-auc = 0.141564
Epoch 1
Validation prc-auc = 0.352568
Epoch 2
Validation prc-auc = 0.153234
Epoch 3
Validation prc-auc = 0.115408
Epoch 4
Loss = 1.8318e+00, PNorm = 76.7093, GNorm = 26.2479, lr_0 = 6.5000e-04
Validation prc-auc = 0.172459
Epoch 5
Validation prc-auc = 0.352126
Epoch 6
Validation prc-auc = 0.362065
Epoch 7
Validation prc-auc = 0.409622
Epoch 8
Validation prc-auc = 0.420122
Epoch 9
Loss = 1.5252e+00, PNorm = 76.9210, GNorm = 22.0335, lr_0 = 9.9743e-04
Validation prc-auc = 0.386799
Epoch 10
Validation prc-auc = 0.303819
Epoch 11
Validation prc-auc = 0.284020
Epoch 12
Validation prc-auc = 0.338626
Epoch 13
Validation prc-auc = 0.314249
Epoch 14
Loss = 1.6927e+00, PNorm = 77.1343, GNorm = 24.2427, lr_0 = 9.8890e-04
Validation prc-auc = 0.323882
Epoch 15
Validation prc-auc = 0.306335
Epoch 16
Validation prc-auc = 0.170155
Epoch 17
Validation prc-auc = 0.226562
Epoch 18
Validation prc-auc = 0.235817
Epoch 19
Loss = 1.5699e+00, PNorm = 77.2775, GNorm = 29.2923, lr_0 = 9.8045e-04
Validation prc-auc = 0.153609
Epoch 20
Validation prc-auc = 0.230826
Epoch 21
Validation prc-auc = 0.179744
Epoch 22
Validation prc-auc = 0.160208
Epoch 23
Validation prc-auc = 0.192249
Epoch 24
Loss = 1.0546e+00, PNorm = 77.3824, GNorm = 11.7663, lr_0 = 9.7207e-04
Validation prc-auc = 0.235906
Epoch 25
Validation prc-auc = 0.254372
Epoch 26
Validation prc-auc = 0.231245
Epoch 27
Validation prc-auc = 0.187018
Epoch 28
Validation prc-auc = 0.183640
Epoch 29
Loss = 1.7533e+00, PNorm = 77.4736, GNorm = 26.0498, lr_0 = 9.6376e-04
Validation prc-auc = 0.145166
Epoch 30
Validation prc-auc = 0.167186
Epoch 31
Validation prc-auc = 0.311252
Epoch 32
Validation prc-auc = 0.339714
Epoch 33
Validation prc-auc = 0.341694
Epoch 34
Loss = 8.7438e-01, PNorm = 77.5797, GNorm = 11.6810, lr_0 = 9.5552e-04
Validation prc-auc = 0.344250
Epoch 35
Validation prc-auc = 0.338428
Epoch 36
Validation prc-auc = 0.309131
Epoch 37
Validation prc-auc = 0.246441
Epoch 38
Validation prc-auc = 0.182478
Epoch 39
Loss = 7.2307e-01, PNorm = 77.6864, GNorm = 14.3926, lr_0 = 9.4735e-04
Validation prc-auc = 0.182156
Epoch 40
Validation prc-auc = 0.162661
Epoch 41
Validation prc-auc = 0.151427
Epoch 42
Validation prc-auc = 0.211121
Epoch 43
Validation prc-auc = 0.238298
Epoch 44
Loss = 5.7836e-01, PNorm = 77.7969, GNorm = 25.5078, lr_0 = 9.3925e-04
Validation prc-auc = 0.234295
Epoch 45
Validation prc-auc = 0.251895
Epoch 46
Validation prc-auc = 0.209198
Epoch 47
Validation prc-auc = 0.167919
Epoch 48
Validation prc-auc = 0.238221
Epoch 49
Loss = 6.6217e-01, PNorm = 77.9287, GNorm = 27.0487, lr_0 = 9.3122e-04
Validation prc-auc = 0.184366
Epoch 50
Validation prc-auc = 0.128100
Epoch 51
Validation prc-auc = 0.142995
Epoch 52
Validation prc-auc = 0.147071
Epoch 53
Validation prc-auc = 0.125296
Epoch 54
Loss = 5.4886e-01, PNorm = 78.0977, GNorm = 17.0198, lr_0 = 9.2326e-04
Validation prc-auc = 0.163167
Epoch 55
Validation prc-auc = 0.222664
Epoch 56
Validation prc-auc = 0.204761
Epoch 57
Validation prc-auc = 0.166714
Epoch 58
Validation prc-auc = 0.182263
Epoch 59
Loss = 4.6509e-01, PNorm = 78.2621, GNorm = 8.8924, lr_0 = 9.1537e-04
Validation prc-auc = 0.169568
Epoch 60
Validation prc-auc = 0.206203
Epoch 61
Validation prc-auc = 0.235898
Epoch 62
Validation prc-auc = 0.154871
Epoch 63
Validation prc-auc = 0.217258
Epoch 64
Loss = 3.1196e-01, PNorm = 78.4197, GNorm = 8.6422, lr_0 = 9.0754e-04
Validation prc-auc = 0.257854
Epoch 65
Validation prc-auc = 0.194749
Epoch 66
Validation prc-auc = 0.134122
Epoch 67
Validation prc-auc = 0.114473
Epoch 68
Validation prc-auc = 0.151959
Epoch 69
Loss = 6.9468e-01, PNorm = 78.6198, GNorm = 17.8615, lr_0 = 8.9978e-04
Validation prc-auc = 0.149592
Epoch 70
Validation prc-auc = 0.105921
Epoch 71
Validation prc-auc = 0.119418
Epoch 72
Validation prc-auc = 0.151593
Epoch 73
Validation prc-auc = 0.144399
Epoch 74
Loss = 3.9929e-01, PNorm = 78.8307, GNorm = 7.3986, lr_0 = 8.9209e-04
Validation prc-auc = 0.166724
Epoch 75
Validation prc-auc = 0.189394
Epoch 76
Validation prc-auc = 0.207765
Epoch 77
Validation prc-auc = 0.269115
Epoch 78
Validation prc-auc = 0.264974
Epoch 79
Loss = 4.5043e-01, PNorm = 79.0132, GNorm = 12.0413, lr_0 = 8.8447e-04
Validation prc-auc = 0.167520
Epoch 80
Validation prc-auc = 0.142450
Epoch 81
Validation prc-auc = 0.190730
Epoch 82
Validation prc-auc = 0.218505
Epoch 83
Validation prc-auc = 0.244073
Epoch 84
Loss = 3.5576e-01, PNorm = 79.2010, GNorm = 18.4869, lr_0 = 8.7691e-04
Validation prc-auc = 0.269212
Epoch 85
Validation prc-auc = 0.286723
Epoch 86
Validation prc-auc = 0.271747
Epoch 87
Validation prc-auc = 0.257838
Epoch 88
Validation prc-auc = 0.226447
Epoch 89
Loss = 2.6178e-01, PNorm = 79.4147, GNorm = 10.3061, lr_0 = 8.6941e-04
Validation prc-auc = 0.185585
Epoch 90
Validation prc-auc = 0.109947
Epoch 91
Validation prc-auc = 0.113952
Epoch 92
Validation prc-auc = 0.136433
Epoch 93
Validation prc-auc = 0.164833
Epoch 94
Loss = 4.0555e-01, PNorm = 79.6283, GNorm = 6.8082, lr_0 = 8.6198e-04
Validation prc-auc = 0.195440
Epoch 95
Validation prc-auc = 0.197665
Epoch 96
Validation prc-auc = 0.190911
Epoch 97
Validation prc-auc = 0.162074
Epoch 98
Validation prc-auc = 0.127916
Epoch 99
Loss = 3.3877e-01, PNorm = 79.8701, GNorm = 6.5185, lr_0 = 8.5461e-04
Validation prc-auc = 0.111692
Epoch 100
Validation prc-auc = 0.098934
Epoch 101
Validation prc-auc = 0.091891
Epoch 102
Validation prc-auc = 0.093082
Epoch 103
Validation prc-auc = 0.109564
Epoch 104
Loss = 1.9978e-01, PNorm = 80.1329, GNorm = 5.3255, lr_0 = 8.4730e-04
Validation prc-auc = 0.212069
Epoch 105
Validation prc-auc = 0.214153
Epoch 106
Validation prc-auc = 0.233504
Epoch 107
Validation prc-auc = 0.223015
Epoch 108
Validation prc-auc = 0.249166
Epoch 109
Loss = 1.5626e-01, PNorm = 80.3906, GNorm = 4.9109, lr_0 = 8.4006e-04
Validation prc-auc = 0.180686
Epoch 110
Validation prc-auc = 0.155908
Epoch 111
Validation prc-auc = 0.142159
Epoch 112
Validation prc-auc = 0.149702
Epoch 113
Validation prc-auc = 0.144350
Epoch 114
Loss = 2.0282e-01, PNorm = 80.6354, GNorm = 4.7733, lr_0 = 8.3288e-04
Validation prc-auc = 0.128521
Epoch 115
Validation prc-auc = 0.119552
Epoch 116
Validation prc-auc = 0.120368
Epoch 117
Validation prc-auc = 0.133400
Epoch 118
Validation prc-auc = 0.164399
Epoch 119
Loss = 2.0930e-01, PNorm = 80.8870, GNorm = 5.7827, lr_0 = 8.2576e-04
Validation prc-auc = 0.154659
Epoch 120
Validation prc-auc = 0.148254
Epoch 121
Validation prc-auc = 0.141633
Epoch 122
Validation prc-auc = 0.139693
Epoch 123
Validation prc-auc = 0.131957
Epoch 124
Loss = 1.4355e-01, PNorm = 81.1588, GNorm = 3.5117, lr_0 = 8.1870e-04
Validation prc-auc = 0.130939
Epoch 125
Validation prc-auc = 0.137461
Epoch 126
Validation prc-auc = 0.162817
Epoch 127
Validation prc-auc = 0.165089
Epoch 128
Validation prc-auc = 0.150649
Epoch 129
Loss = 1.8647e-01, PNorm = 81.4015, GNorm = 10.0318, lr_0 = 8.1170e-04
Validation prc-auc = 0.149833
Epoch 130
Validation prc-auc = 0.165096
Epoch 131
Validation prc-auc = 0.163049
Epoch 132
Validation prc-auc = 0.146458
Epoch 133
Validation prc-auc = 0.140906
Epoch 134
Loss = 6.6443e-02, PNorm = 81.6718, GNorm = 2.2768, lr_0 = 8.0476e-04
Validation prc-auc = 0.163402
Epoch 135
Validation prc-auc = 0.174501
Epoch 136
Validation prc-auc = 0.177923
Epoch 137
Validation prc-auc = 0.194571
Epoch 138
Validation prc-auc = 0.220645
Epoch 139
Loss = 1.4417e-01, PNorm = 81.9094, GNorm = 5.2286, lr_0 = 7.9788e-04
Validation prc-auc = 0.216783
Epoch 140
Validation prc-auc = 0.186626
Epoch 141
Validation prc-auc = 0.190479
Epoch 142
Validation prc-auc = 0.204493
Epoch 143
Validation prc-auc = 0.210397
Epoch 144
Loss = 1.8848e-01, PNorm = 82.1834, GNorm = 5.9681, lr_0 = 7.9106e-04
Validation prc-auc = 0.182470
Epoch 145
Validation prc-auc = 0.158287
Epoch 146
Validation prc-auc = 0.169436
Epoch 147
Validation prc-auc = 0.196881
Epoch 148
Validation prc-auc = 0.201332
Epoch 149
Loss = 8.9429e-02, PNorm = 82.4710, GNorm = 2.8698, lr_0 = 7.8430e-04
Validation prc-auc = 0.195460
Epoch 150
Validation prc-auc = 0.191601
Epoch 151
Validation prc-auc = 0.186119
Epoch 152
Validation prc-auc = 0.182790
Epoch 153
Validation prc-auc = 0.199656
Epoch 154
Loss = 7.7080e-02, PNorm = 82.7062, GNorm = 3.5883, lr_0 = 7.7759e-04
Validation prc-auc = 0.184153
Epoch 155
Validation prc-auc = 0.180166
Epoch 156
Validation prc-auc = 0.176012
Epoch 157
Validation prc-auc = 0.179185
Epoch 158
Validation prc-auc = 0.184441
Epoch 159
Loss = 1.1909e-01, PNorm = 82.8784, GNorm = 6.5564, lr_0 = 7.7095e-04
Validation prc-auc = 0.185788
Epoch 160
Validation prc-auc = 0.175242
Epoch 161
Validation prc-auc = 0.159999
Epoch 162
Validation prc-auc = 0.155201
Epoch 163
Validation prc-auc = 0.160010
Epoch 164
Loss = 1.4180e-01, PNorm = 83.0593, GNorm = 7.7111, lr_0 = 7.6436e-04
Validation prc-auc = 0.164644
Epoch 165
Validation prc-auc = 0.164671
Epoch 166
Validation prc-auc = 0.153969
Epoch 167
Validation prc-auc = 0.177305
Epoch 168
Validation prc-auc = 0.183759
Epoch 169
Loss = 1.6554e-01, PNorm = 83.2376, GNorm = 4.0772, lr_0 = 7.5782e-04
Validation prc-auc = 0.170686
Epoch 170
Validation prc-auc = 0.157921
Epoch 171
Validation prc-auc = 0.143874
Epoch 172
Validation prc-auc = 0.134813
Epoch 173
Validation prc-auc = 0.126256
Epoch 174
Loss = 7.6711e-02, PNorm = 83.4236, GNorm = 2.4025, lr_0 = 7.5134e-04
Validation prc-auc = 0.127862
Epoch 175
Validation prc-auc = 0.130388
Epoch 176
Validation prc-auc = 0.135061
Epoch 177
Validation prc-auc = 0.141912
Epoch 178
Validation prc-auc = 0.156945
Epoch 179
Loss = 2.8637e-02, PNorm = 83.5985, GNorm = 1.1281, lr_0 = 7.4492e-04
Validation prc-auc = 0.171968
Epoch 180
Validation prc-auc = 0.166588
Epoch 181
Validation prc-auc = 0.163157
Epoch 182
Validation prc-auc = 0.150658
Epoch 183
Validation prc-auc = 0.141565
Epoch 184
Loss = 2.0785e-01, PNorm = 83.7679, GNorm = 6.4198, lr_0 = 7.3855e-04
Validation prc-auc = 0.138064
Epoch 185
Validation prc-auc = 0.142989
Epoch 186
Validation prc-auc = 0.149756
Epoch 187
Validation prc-auc = 0.156417
Epoch 188
Validation prc-auc = 0.146434
Epoch 189
Loss = 6.5379e-02, PNorm = 83.9273, GNorm = 1.9285, lr_0 = 7.3224e-04
Validation prc-auc = 0.138819
Epoch 190
Validation prc-auc = 0.138644
Epoch 191
Validation prc-auc = 0.141894
Epoch 192
Validation prc-auc = 0.150960
Epoch 193
Validation prc-auc = 0.154073
Epoch 194
Loss = 2.9897e-02, PNorm = 84.0686, GNorm = 0.9133, lr_0 = 7.2598e-04
Validation prc-auc = 0.151531
Epoch 195
Validation prc-auc = 0.154487
Epoch 196
Validation prc-auc = 0.160252
Epoch 197
Validation prc-auc = 0.170659
Epoch 198
Validation prc-auc = 0.184143
Epoch 199
Loss = 5.4912e-02, PNorm = 84.1972, GNorm = 1.4972, lr_0 = 7.1977e-04
Validation prc-auc = 0.205717
Epoch 200
Validation prc-auc = 0.212447
Epoch 201
Validation prc-auc = 0.204504
Epoch 202
Validation prc-auc = 0.204082
Epoch 203
Validation prc-auc = 0.202909
Epoch 204
Loss = 9.8962e-02, PNorm = 84.2944, GNorm = 0.9273, lr_0 = 7.1362e-04
Validation prc-auc = 0.196867
Epoch 205
Validation prc-auc = 0.194622
Epoch 206
Validation prc-auc = 0.194089
Epoch 207
Validation prc-auc = 0.190060
Epoch 208
Validation prc-auc = 0.181390
Epoch 209
Loss = 8.1139e-02, PNorm = 84.3845, GNorm = 0.6447, lr_0 = 7.0752e-04
Validation prc-auc = 0.189833
Epoch 210
Validation prc-auc = 0.198157
Epoch 211
Validation prc-auc = 0.185484
Epoch 212
Validation prc-auc = 0.179983
Epoch 213
Validation prc-auc = 0.179802
Epoch 214
Loss = 5.7832e-02, PNorm = 84.5102, GNorm = 1.5653, lr_0 = 7.0147e-04
Validation prc-auc = 0.190643
Epoch 215
Validation prc-auc = 0.218483
Epoch 216
Validation prc-auc = 0.221859
Epoch 217
Validation prc-auc = 0.212662
Epoch 218
Validation prc-auc = 0.204838
Epoch 219
Loss = 1.7162e-02, PNorm = 84.6209, GNorm = 1.0146, lr_0 = 6.9548e-04
Validation prc-auc = 0.206359
Epoch 220
Validation prc-auc = 0.207321
Epoch 221
Validation prc-auc = 0.213220
Epoch 222
Validation prc-auc = 0.207530
Epoch 223
Validation prc-auc = 0.200891
Epoch 224
Loss = 6.4181e-02, PNorm = 84.7494, GNorm = 1.4541, lr_0 = 6.8953e-04
Validation prc-auc = 0.194284
Epoch 225
Validation prc-auc = 0.188218
Epoch 226
Validation prc-auc = 0.175620
Epoch 227
Validation prc-auc = 0.179579
Epoch 228
Validation prc-auc = 0.182669
Epoch 229
Loss = 8.1122e-03, PNorm = 84.8884, GNorm = 0.6703, lr_0 = 6.8364e-04
Validation prc-auc = 0.185005
Epoch 230
Validation prc-auc = 0.184733
Epoch 231
Validation prc-auc = 0.182909
Epoch 232
Validation prc-auc = 0.184687
Epoch 233
Validation prc-auc = 0.204780
Epoch 234
Loss = 6.2517e-02, PNorm = 84.9968, GNorm = 4.9159, lr_0 = 6.7779e-04
Validation prc-auc = 0.209448
Epoch 235
Validation prc-auc = 0.200559
Epoch 236
Validation prc-auc = 0.198604
Epoch 237
Validation prc-auc = 0.199773
Epoch 238
Validation prc-auc = 0.193734
Epoch 239
Loss = 2.4906e-02, PNorm = 85.1234, GNorm = 3.3749, lr_0 = 6.7200e-04
Validation prc-auc = 0.188129
Epoch 240
Validation prc-auc = 0.184209
Epoch 241
Validation prc-auc = 0.164991
Epoch 242
Validation prc-auc = 0.160408
Epoch 243
Validation prc-auc = 0.150553
Epoch 244
Loss = 9.5512e-02, PNorm = 85.2464, GNorm = 6.2923, lr_0 = 6.6625e-04
Validation prc-auc = 0.149565
Epoch 245
Validation prc-auc = 0.161753
Epoch 246
Validation prc-auc = 0.182065
Epoch 247
Validation prc-auc = 0.191647
Epoch 248
Validation prc-auc = 0.195966
Epoch 249
Loss = 1.2401e-02, PNorm = 85.3683, GNorm = 1.5161, lr_0 = 6.6056e-04
Validation prc-auc = 0.201443
Epoch 250
Validation prc-auc = 0.198588
Epoch 251
Validation prc-auc = 0.202881
Epoch 252
Validation prc-auc = 0.212541
Epoch 253
Validation prc-auc = 0.214908
Epoch 254
Loss = 3.7620e-02, PNorm = 85.4637, GNorm = 1.1989, lr_0 = 6.5491e-04
Validation prc-auc = 0.199566
Epoch 255
Validation prc-auc = 0.188487
Epoch 256
Validation prc-auc = 0.175629
Epoch 257
Validation prc-auc = 0.171119
Epoch 258
Validation prc-auc = 0.184650
Epoch 259
Loss = 1.4891e-01, PNorm = 85.5638, GNorm = 7.9053, lr_0 = 6.4931e-04
Validation prc-auc = 0.200122
Epoch 260
Validation prc-auc = 0.193460
Epoch 261
Validation prc-auc = 0.177001
Epoch 262
Validation prc-auc = 0.178401
Epoch 263
Validation prc-auc = 0.185853
Epoch 264
Loss = 2.4778e-02, PNorm = 85.7210, GNorm = 2.5848, lr_0 = 6.4376e-04
Validation prc-auc = 0.194636
Epoch 265
Validation prc-auc = 0.191685
Epoch 266
Validation prc-auc = 0.177951
Epoch 267
Validation prc-auc = 0.174003
Epoch 268
Validation prc-auc = 0.179852
Epoch 269
Loss = 3.8224e-02, PNorm = 85.8492, GNorm = 3.1421, lr_0 = 6.3826e-04
Validation prc-auc = 0.171862
Epoch 270
Validation prc-auc = 0.159071
Epoch 271
Validation prc-auc = 0.154855
Epoch 272
Validation prc-auc = 0.148809
Epoch 273
Validation prc-auc = 0.146188
Epoch 274
Loss = 5.2753e-02, PNorm = 85.9707, GNorm = 3.7516, lr_0 = 6.3280e-04
Validation prc-auc = 0.157302
Epoch 275
Validation prc-auc = 0.166406
Epoch 276
Validation prc-auc = 0.170360
Epoch 277
Validation prc-auc = 0.167074
Epoch 278
Validation prc-auc = 0.176532
Epoch 279
Loss = 9.5503e-02, PNorm = 86.1130, GNorm = 2.2779, lr_0 = 6.2739e-04
Validation prc-auc = 0.209399
Epoch 280
Validation prc-auc = 0.228122
Epoch 281
Validation prc-auc = 0.214302
Epoch 282
Validation prc-auc = 0.200431
Epoch 283
Validation prc-auc = 0.189700
Epoch 284
Loss = 1.1115e-01, PNorm = 86.2964, GNorm = 6.3843, lr_0 = 6.2203e-04
Validation prc-auc = 0.180794
Epoch 285
Validation prc-auc = 0.180391
Epoch 286
Validation prc-auc = 0.181162
Epoch 287
Validation prc-auc = 0.168201
Epoch 288
Validation prc-auc = 0.162863
Epoch 289
Loss = 1.7062e-02, PNorm = 86.4693, GNorm = 1.3513, lr_0 = 6.1671e-04
Validation prc-auc = 0.159294
Epoch 290
Validation prc-auc = 0.166937
Epoch 291
Validation prc-auc = 0.179343
Epoch 292
Validation prc-auc = 0.193972
Epoch 293
Validation prc-auc = 0.208941
Epoch 294
Loss = 2.8515e-02, PNorm = 86.5584, GNorm = 3.5855, lr_0 = 6.1144e-04
Validation prc-auc = 0.215097
Epoch 295
Validation prc-auc = 0.215968
Epoch 296
Validation prc-auc = 0.209600
Epoch 297
Validation prc-auc = 0.203083
Epoch 298
Validation prc-auc = 0.186022
Epoch 299
Loss = 1.0964e-03, PNorm = 86.6511, GNorm = 0.0520, lr_0 = 6.0621e-04
Validation prc-auc = 0.173669
Model 0 best validation prc-auc = 0.420122 on epoch 8
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.484483
Ensemble test prc-auc = 0.484483
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1800, bias=False)
        (W_h): Linear(in_features=1800, out_features=1800, bias=False)
        (W_o): Linear(in_features=1933, out_features=1800, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=2100, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 10,769,401
Moving model to cuda
Epoch 0
Validation prc-auc = 0.335186
Epoch 1
Validation prc-auc = 0.467440
Epoch 2
Validation prc-auc = 0.228100
Epoch 3
Validation prc-auc = 0.421933
Epoch 4
Loss = 1.1371e+00, PNorm = 76.7090, GNorm = 27.4569, lr_0 = 6.5000e-04
Validation prc-auc = 0.423301
Epoch 5
Validation prc-auc = 0.269344
Epoch 6
Validation prc-auc = 0.237599
Epoch 7
Validation prc-auc = 0.131259
Epoch 8
Validation prc-auc = 0.135316
Epoch 9
Loss = 1.6352e+00, PNorm = 76.9239, GNorm = 28.7669, lr_0 = 9.9743e-04
Validation prc-auc = 0.107166
Epoch 10
Validation prc-auc = 0.356410
Epoch 11
Validation prc-auc = 0.441880
Epoch 12
Validation prc-auc = 0.452163
Epoch 13
Validation prc-auc = 0.400345
Epoch 14
Loss = 1.3721e+00, PNorm = 77.1419, GNorm = 31.1845, lr_0 = 9.8890e-04
Validation prc-auc = 0.343080
Epoch 15
Validation prc-auc = 0.227764
Epoch 16
Validation prc-auc = 0.158323
Epoch 17
Validation prc-auc = 0.091704
Epoch 18
Validation prc-auc = 0.106649
Epoch 19
Loss = 1.0986e+00, PNorm = 77.2892, GNorm = 28.9275, lr_0 = 9.8045e-04
Validation prc-auc = 0.109093
Epoch 20
Validation prc-auc = 0.115219
Epoch 21
Validation prc-auc = 0.263301
Epoch 22
Validation prc-auc = 0.309336
Epoch 23
Validation prc-auc = 0.154472
Epoch 24
Loss = 1.9412e+00, PNorm = 77.3899, GNorm = 31.9325, lr_0 = 9.7207e-04
Validation prc-auc = 0.317743
Epoch 25
Validation prc-auc = 0.362148
Epoch 26
Validation prc-auc = 0.334948
Epoch 27
Validation prc-auc = 0.264086
Epoch 28
Validation prc-auc = 0.240107
Epoch 29
Loss = 9.5638e-01, PNorm = 77.4815, GNorm = 13.1392, lr_0 = 9.6376e-04
Validation prc-auc = 0.219813
Epoch 30
Validation prc-auc = 0.231305
Epoch 31
Validation prc-auc = 0.205442
Epoch 32
Validation prc-auc = 0.156479
Epoch 33
Validation prc-auc = 0.165980
Epoch 34
Loss = 9.9184e-01, PNorm = 77.5612, GNorm = 31.1608, lr_0 = 9.5552e-04
Validation prc-auc = 0.200107
Epoch 35
Validation prc-auc = 0.212946
Epoch 36
Validation prc-auc = 0.238369
Epoch 37
Validation prc-auc = 0.217392
Epoch 38
Validation prc-auc = 0.216058
Epoch 39
Loss = 9.7235e-01, PNorm = 77.6765, GNorm = 15.5006, lr_0 = 9.4735e-04
Validation prc-auc = 0.189880
Epoch 40
Validation prc-auc = 0.167247
Epoch 41
Validation prc-auc = 0.175036
Epoch 42
Validation prc-auc = 0.153783
Epoch 43
Validation prc-auc = 0.149492
Epoch 44
Loss = 1.0447e+00, PNorm = 77.7871, GNorm = 20.4429, lr_0 = 9.3925e-04
Validation prc-auc = 0.146580
Epoch 45
Validation prc-auc = 0.132966
Epoch 46
Validation prc-auc = 0.117762
Epoch 47
Validation prc-auc = 0.167614
Epoch 48
Validation prc-auc = 0.204480
Epoch 49
Loss = 5.6760e-01, PNorm = 77.9406, GNorm = 13.9044, lr_0 = 9.3122e-04
Validation prc-auc = 0.192102
Epoch 50
Validation prc-auc = 0.169415
Epoch 51
Validation prc-auc = 0.173235
Epoch 52
Validation prc-auc = 0.192586
Epoch 53
Validation prc-auc = 0.152555
Epoch 54
Loss = 5.4881e-01, PNorm = 78.1146, GNorm = 12.6567, lr_0 = 9.2326e-04
Validation prc-auc = 0.114418
Epoch 55
Validation prc-auc = 0.103569
Epoch 56
Validation prc-auc = 0.102151
Epoch 57
Validation prc-auc = 0.102765
Epoch 58
Validation prc-auc = 0.138291
Epoch 59
Loss = 5.6651e-01, PNorm = 78.2986, GNorm = 20.8843, lr_0 = 9.1537e-04
Validation prc-auc = 0.155458
Epoch 60
Validation prc-auc = 0.127874
Epoch 61
Validation prc-auc = 0.146009
Epoch 62
Validation prc-auc = 0.189679
Epoch 63
Validation prc-auc = 0.139874
Epoch 64
Loss = 6.5651e-01, PNorm = 78.5151, GNorm = 14.4179, lr_0 = 9.0754e-04
Validation prc-auc = 0.104667
Epoch 65
Validation prc-auc = 0.103764
Epoch 66
Validation prc-auc = 0.127579
Epoch 67
Validation prc-auc = 0.120908
Epoch 68
Validation prc-auc = 0.137192
Epoch 69
Loss = 5.9848e-01, PNorm = 78.7426, GNorm = 21.6753, lr_0 = 8.9978e-04
Validation prc-auc = 0.301008
Epoch 70
Validation prc-auc = 0.270172
Epoch 71
Validation prc-auc = 0.266609
Epoch 72
Validation prc-auc = 0.189519
Epoch 73
Validation prc-auc = 0.162767
Epoch 74
Loss = 3.1567e-01, PNorm = 78.9238, GNorm = 5.3123, lr_0 = 8.9209e-04
Validation prc-auc = 0.238658
Epoch 75
Validation prc-auc = 0.229176
Epoch 76
Validation prc-auc = 0.133355
Epoch 77
Validation prc-auc = 0.115371
Epoch 78
Validation prc-auc = 0.116948
Epoch 79
Loss = 4.6422e-01, PNorm = 79.1116, GNorm = 18.9326, lr_0 = 8.8447e-04
Validation prc-auc = 0.125503
Epoch 80
Validation prc-auc = 0.127433
Epoch 81
Validation prc-auc = 0.136852
Epoch 82
Validation prc-auc = 0.180880
Epoch 83
Validation prc-auc = 0.228953
Epoch 84
Loss = 4.0418e-01, PNorm = 79.2898, GNorm = 11.2062, lr_0 = 8.7691e-04
Validation prc-auc = 0.278132
Epoch 85
Validation prc-auc = 0.239948
Epoch 86
Validation prc-auc = 0.207164
Epoch 87
Validation prc-auc = 0.214589
Epoch 88
Validation prc-auc = 0.227757
Epoch 89
Loss = 3.7210e-01, PNorm = 79.5115, GNorm = 15.1381, lr_0 = 8.6941e-04
Validation prc-auc = 0.222802
Epoch 90
Validation prc-auc = 0.138034
Epoch 91
Validation prc-auc = 0.136552
Epoch 92
Validation prc-auc = 0.141957
Epoch 93
Validation prc-auc = 0.126920
Epoch 94
Loss = 9.6762e-02, PNorm = 79.7647, GNorm = 3.0916, lr_0 = 8.6198e-04
Validation prc-auc = 0.129817
Epoch 95
Validation prc-auc = 0.136286
Epoch 96
Validation prc-auc = 0.141279
Epoch 97
Validation prc-auc = 0.136393
Epoch 98
Validation prc-auc = 0.137767
Epoch 99
Loss = 5.2177e-01, PNorm = 80.0237, GNorm = 18.5529, lr_0 = 8.5461e-04
Validation prc-auc = 0.232267
Epoch 100
Validation prc-auc = 0.248071
Epoch 101
Validation prc-auc = 0.255229
Epoch 102
Validation prc-auc = 0.179914
Epoch 103
Validation prc-auc = 0.164075
Epoch 104
Loss = 2.3308e-01, PNorm = 80.3066, GNorm = 9.0628, lr_0 = 8.4730e-04
Validation prc-auc = 0.204893
Epoch 105
Validation prc-auc = 0.209870
Epoch 106
Validation prc-auc = 0.180312
Epoch 107
Validation prc-auc = 0.159079
Epoch 108
Validation prc-auc = 0.192782
Epoch 109
Loss = 1.8673e-01, PNorm = 80.5917, GNorm = 6.8305, lr_0 = 8.4006e-04
Validation prc-auc = 0.234999
Epoch 110
Validation prc-auc = 0.248368
Epoch 111
Validation prc-auc = 0.221453
Epoch 112
Validation prc-auc = 0.180653
Epoch 113
Validation prc-auc = 0.181245
Epoch 114
Loss = 2.0708e-01, PNorm = 80.8467, GNorm = 9.5746, lr_0 = 8.3288e-04
Validation prc-auc = 0.182942
Epoch 115
Validation prc-auc = 0.187192
Epoch 116
Validation prc-auc = 0.192658
Epoch 117
Validation prc-auc = 0.196320
Epoch 118
Validation prc-auc = 0.173684
Epoch 119
Loss = 2.0089e-01, PNorm = 81.1146, GNorm = 8.9583, lr_0 = 8.2576e-04
Validation prc-auc = 0.176788
Epoch 120
Validation prc-auc = 0.184489
Epoch 121
Validation prc-auc = 0.185256
Epoch 122
Validation prc-auc = 0.163601
Epoch 123
Validation prc-auc = 0.144361
Epoch 124
Loss = 2.5068e-01, PNorm = 81.3827, GNorm = 10.2694, lr_0 = 8.1870e-04
Validation prc-auc = 0.153937
Epoch 125
Validation prc-auc = 0.174677
Epoch 126
Validation prc-auc = 0.170469
Epoch 127
Validation prc-auc = 0.144510
Epoch 128
Validation prc-auc = 0.129614
Epoch 129
Loss = 1.2983e-01, PNorm = 81.6798, GNorm = 3.5260, lr_0 = 8.1170e-04
Validation prc-auc = 0.138600
Epoch 130
Validation prc-auc = 0.183115
Epoch 131
Validation prc-auc = 0.245568
Epoch 132
Validation prc-auc = 0.251180
Epoch 133
Validation prc-auc = 0.258670
Epoch 134
Loss = 8.9438e-02, PNorm = 81.9707, GNorm = 4.3375, lr_0 = 8.0476e-04
Validation prc-auc = 0.231097
Epoch 135
Validation prc-auc = 0.210580
Epoch 136
Validation prc-auc = 0.198498
Epoch 137
Validation prc-auc = 0.205715
Epoch 138
Validation prc-auc = 0.219939
Epoch 139
Loss = 2.7022e-01, PNorm = 82.2456, GNorm = 7.5761, lr_0 = 7.9788e-04
Validation prc-auc = 0.188904
Epoch 140
Validation prc-auc = 0.167202
Epoch 141
Validation prc-auc = 0.157792
Epoch 142
Validation prc-auc = 0.161579
Epoch 143
Validation prc-auc = 0.158645
Epoch 144
Loss = 6.1371e-02, PNorm = 82.5123, GNorm = 2.0901, lr_0 = 7.9106e-04
Validation prc-auc = 0.157043
Epoch 145
Validation prc-auc = 0.156343
Epoch 146
Validation prc-auc = 0.157822
Epoch 147
Validation prc-auc = 0.151729
Epoch 148
Validation prc-auc = 0.147996
Epoch 149
Loss = 1.1215e-01, PNorm = 82.7530, GNorm = 2.7359, lr_0 = 7.8430e-04
Validation prc-auc = 0.154296
Epoch 150
Validation prc-auc = 0.165918
Epoch 151
Validation prc-auc = 0.187321
Epoch 152
Validation prc-auc = 0.192240
Epoch 153
Validation prc-auc = 0.197512
Epoch 154
Loss = 1.2930e-01, PNorm = 82.9427, GNorm = 7.8902, lr_0 = 7.7759e-04
Validation prc-auc = 0.194556
Epoch 155
Validation prc-auc = 0.177998
Epoch 156
Validation prc-auc = 0.176589
Epoch 157
Validation prc-auc = 0.184087
Epoch 158
Validation prc-auc = 0.181623
Epoch 159
Loss = 1.1337e-01, PNorm = 83.1065, GNorm = 5.9673, lr_0 = 7.7095e-04
Validation prc-auc = 0.162405
Epoch 160
Validation prc-auc = 0.147695
Epoch 161
Validation prc-auc = 0.140633
Epoch 162
Validation prc-auc = 0.134552
Epoch 163
Validation prc-auc = 0.157495
Epoch 164
Loss = 6.7053e-02, PNorm = 83.2947, GNorm = 4.9928, lr_0 = 7.6436e-04
Validation prc-auc = 0.198749
Epoch 165
Validation prc-auc = 0.222402
Epoch 166
Validation prc-auc = 0.212357
Epoch 167
Validation prc-auc = 0.210739
Epoch 168
Validation prc-auc = 0.218785
Epoch 169
Loss = 9.1023e-02, PNorm = 83.4992, GNorm = 1.8353, lr_0 = 7.5782e-04
Validation prc-auc = 0.243762
Epoch 170
Validation prc-auc = 0.252764
Epoch 171
Validation prc-auc = 0.228812
Epoch 172
Validation prc-auc = 0.174302
Epoch 173
Validation prc-auc = 0.134342
Epoch 174
Loss = 1.7517e-01, PNorm = 83.6906, GNorm = 6.0353, lr_0 = 7.5134e-04
Validation prc-auc = 0.132524
Epoch 175
Validation prc-auc = 0.159284
Epoch 176
Validation prc-auc = 0.180086
Epoch 177
Validation prc-auc = 0.202065
Epoch 178
Validation prc-auc = 0.212116
Epoch 179
Loss = 1.8206e-01, PNorm = 83.9038, GNorm = 4.9792, lr_0 = 7.4492e-04
Validation prc-auc = 0.211013
Epoch 180
Validation prc-auc = 0.206239
Epoch 181
Validation prc-auc = 0.193402
Epoch 182
Validation prc-auc = 0.155249
Epoch 183
Validation prc-auc = 0.139712
Epoch 184
Loss = 1.5016e-01, PNorm = 84.1029, GNorm = 7.6383, lr_0 = 7.3855e-04
Validation prc-auc = 0.131601
Epoch 185
Validation prc-auc = 0.146849
Epoch 186
Validation prc-auc = 0.176623
Epoch 187
Validation prc-auc = 0.182667
Epoch 188
Validation prc-auc = 0.195723
Epoch 189
Loss = 5.6886e-02, PNorm = 84.2939, GNorm = 2.1064, lr_0 = 7.3224e-04
Validation prc-auc = 0.199640
Epoch 190
Validation prc-auc = 0.205533
Epoch 191
Validation prc-auc = 0.208605
Epoch 192
Validation prc-auc = 0.209599
Epoch 193
Validation prc-auc = 0.194745
Epoch 194
Loss = 4.4846e-02, PNorm = 84.4873, GNorm = 1.6403, lr_0 = 7.2598e-04
Validation prc-auc = 0.180781
Epoch 195
Validation prc-auc = 0.167476
Epoch 196
Validation prc-auc = 0.167316
Epoch 197
Validation prc-auc = 0.173103
Epoch 198
Validation prc-auc = 0.175662
Epoch 199
Loss = 7.9167e-02, PNorm = 84.6555, GNorm = 6.0253, lr_0 = 7.1977e-04
Validation prc-auc = 0.189104
Epoch 200
Validation prc-auc = 0.196680
Epoch 201
Validation prc-auc = 0.199362
Epoch 202
Validation prc-auc = 0.209573
Epoch 203
Validation prc-auc = 0.217120
Epoch 204
Loss = 1.8748e-01, PNorm = 84.8162, GNorm = 2.1601, lr_0 = 7.1362e-04
Validation prc-auc = 0.209005
Epoch 205
Validation prc-auc = 0.208040
Epoch 206
Validation prc-auc = 0.193999
Epoch 207
Validation prc-auc = 0.179057
Epoch 208
Validation prc-auc = 0.163454
Epoch 209
Loss = 9.6013e-02, PNorm = 84.9846, GNorm = 0.7345, lr_0 = 7.0752e-04
Validation prc-auc = 0.156956
Epoch 210
Validation prc-auc = 0.164745
Epoch 211
Validation prc-auc = 0.181813
Epoch 212
Validation prc-auc = 0.191253
Epoch 213
Validation prc-auc = 0.195633
Epoch 214
Loss = 4.6048e-02, PNorm = 85.1416, GNorm = 2.5246, lr_0 = 7.0147e-04
Validation prc-auc = 0.205015
Epoch 215
Validation prc-auc = 0.199687
Epoch 216
Validation prc-auc = 0.188767
Epoch 217
Validation prc-auc = 0.189754
Epoch 218
Validation prc-auc = 0.199508
Epoch 219
Loss = 3.8396e-02, PNorm = 85.3013, GNorm = 2.7127, lr_0 = 6.9548e-04
Validation prc-auc = 0.198701
Epoch 220
Validation prc-auc = 0.200046
Epoch 221
Validation prc-auc = 0.198856
Epoch 222
Validation prc-auc = 0.212698
Epoch 223
Validation prc-auc = 0.213488
Epoch 224
Loss = 4.3123e-02, PNorm = 85.4817, GNorm = 2.2089, lr_0 = 6.8953e-04
Validation prc-auc = 0.205156
Epoch 225
Validation prc-auc = 0.192416
Epoch 226
Validation prc-auc = 0.190030
Epoch 227
Validation prc-auc = 0.188761
Epoch 228
Validation prc-auc = 0.204264
Epoch 229
Loss = 4.9483e-02, PNorm = 85.6744, GNorm = 2.8413, lr_0 = 6.8364e-04
Validation prc-auc = 0.219698
Epoch 230
Validation prc-auc = 0.225251
Epoch 231
Validation prc-auc = 0.234748
Epoch 232
Validation prc-auc = 0.220806
Epoch 233
Validation prc-auc = 0.191216
Epoch 234
Loss = 7.5260e-02, PNorm = 85.8678, GNorm = 5.9672, lr_0 = 6.7779e-04
Validation prc-auc = 0.179623
Epoch 235
Validation prc-auc = 0.175945
Epoch 236
Validation prc-auc = 0.182093
Epoch 237
Validation prc-auc = 0.215757
Epoch 238
Validation prc-auc = 0.226771
Epoch 239
Loss = 1.0121e-02, PNorm = 86.0318, GNorm = 0.2432, lr_0 = 6.7200e-04
Validation prc-auc = 0.243403
Epoch 240
Validation prc-auc = 0.245025
Epoch 241
Validation prc-auc = 0.248708
Epoch 242
Validation prc-auc = 0.244315
Epoch 243
Validation prc-auc = 0.238237
Epoch 244
Loss = 9.2638e-02, PNorm = 86.1671, GNorm = 5.9144, lr_0 = 6.6625e-04
Validation prc-auc = 0.214414
Epoch 245
Validation prc-auc = 0.194268
Epoch 246
Validation prc-auc = 0.175464
Epoch 247
Validation prc-auc = 0.176924
Epoch 248
Validation prc-auc = 0.189879
Epoch 249
Loss = 1.1952e-01, PNorm = 86.3154, GNorm = 5.6835, lr_0 = 6.6056e-04
Validation prc-auc = 0.204601
Epoch 250
Validation prc-auc = 0.206546
Epoch 251
Validation prc-auc = 0.206306
Epoch 252
Validation prc-auc = 0.208970
Epoch 253
Validation prc-auc = 0.205924
Epoch 254
Loss = 1.9161e-01, PNorm = 86.4657, GNorm = 0.3303, lr_0 = 6.5491e-04
Validation prc-auc = 0.209873
Epoch 255
Validation prc-auc = 0.220235
Epoch 256
Validation prc-auc = 0.223322
Epoch 257
Validation prc-auc = 0.216674
Epoch 258
Validation prc-auc = 0.202890
Epoch 259
Loss = 1.0091e-02, PNorm = 86.5955, GNorm = 0.5967, lr_0 = 6.4931e-04
Validation prc-auc = 0.189192
Epoch 260
Validation prc-auc = 0.175762
Epoch 261
Validation prc-auc = 0.175718
Epoch 262
Validation prc-auc = 0.174218
Epoch 263
Validation prc-auc = 0.178966
Epoch 264
Loss = 3.5497e-02, PNorm = 86.7079, GNorm = 1.2474, lr_0 = 6.4376e-04
Validation prc-auc = 0.179978
Epoch 265
Validation prc-auc = 0.187307
Epoch 266
Validation prc-auc = 0.185680
Epoch 267
Validation prc-auc = 0.182412
Epoch 268
Validation prc-auc = 0.182127
Epoch 269
Loss = 3.8193e-02, PNorm = 86.8105, GNorm = 4.7415, lr_0 = 6.3826e-04
Validation prc-auc = 0.182819
Epoch 270
Validation prc-auc = 0.177894
Epoch 271
Validation prc-auc = 0.179713
Epoch 272
Validation prc-auc = 0.189571
Epoch 273
Validation prc-auc = 0.198469
Epoch 274
Loss = 1.1882e-02, PNorm = 86.9111, GNorm = 1.0579, lr_0 = 6.3280e-04
Validation prc-auc = 0.199585
Epoch 275
Validation prc-auc = 0.204171
Epoch 276
Validation prc-auc = 0.201598
Epoch 277
Validation prc-auc = 0.198802
Epoch 278
Validation prc-auc = 0.192850
Epoch 279
Loss = 1.8959e-02, PNorm = 86.9948, GNorm = 0.6287, lr_0 = 6.2739e-04
Validation prc-auc = 0.193797
Epoch 280
Validation prc-auc = 0.201667
Epoch 281
Validation prc-auc = 0.210435
Epoch 282
Validation prc-auc = 0.209043
Epoch 283
Validation prc-auc = 0.210819
Epoch 284
Loss = 1.3558e-01, PNorm = 87.0660, GNorm = 0.6133, lr_0 = 6.2203e-04
Validation prc-auc = 0.205968
Epoch 285
Validation prc-auc = 0.195354
Epoch 286
Validation prc-auc = 0.191519
Epoch 287
Validation prc-auc = 0.187763
Epoch 288
Validation prc-auc = 0.193060
Epoch 289
Loss = 3.4684e-03, PNorm = 87.2116, GNorm = 0.2989, lr_0 = 6.1671e-04
Validation prc-auc = 0.192281
Epoch 290
Validation prc-auc = 0.195709
Epoch 291
Validation prc-auc = 0.202788
Epoch 292
Validation prc-auc = 0.210432
Epoch 293
Validation prc-auc = 0.207194
Epoch 294
Loss = 6.2691e-02, PNorm = 87.3982, GNorm = 3.9925, lr_0 = 6.1144e-04
Validation prc-auc = 0.198961
Epoch 295
Validation prc-auc = 0.176366
Epoch 296
Validation prc-auc = 0.165430
Epoch 297
Validation prc-auc = 0.154324
Epoch 298
Validation prc-auc = 0.158467
Epoch 299
Loss = 9.0365e-02, PNorm = 87.5874, GNorm = 5.8961, lr_0 = 6.0621e-04
Validation prc-auc = 0.176653
Model 0 best validation prc-auc = 0.467440 on epoch 1
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.469486
Ensemble test prc-auc = 0.469486
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.458147
	Seed 1 ==> test prc-auc = 0.495648
	Seed 2 ==> test prc-auc = 0.472527
	Seed 3 ==> test prc-auc = 0.440778
	Seed 4 ==> test prc-auc = 0.488544
	Seed 5 ==> test prc-auc = 0.482341
	Seed 6 ==> test prc-auc = 0.529180
	Seed 7 ==> test prc-auc = 0.533856
	Seed 8 ==> test prc-auc = 0.484483
	Seed 9 ==> test prc-auc = 0.469486
Overall test prc-auc = 0.485499 +/- 0.027464
Elapsed time = 0:05:48
